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• Nine dinuclear lanthanide (III) complexes were synthesized and characterized. • Single crystal X-ray structure of [Dy 2 (L) 2 (NO 3) 4 ] is discussed. • In vitro antibacterial activities of compounds were identified. • Antioxidant activities of compounds were evaluated using DPPH. A series of lanthanide(III) complexes containing Schiff base ligand, [NEt 3 ] 2 [Ln 2 (L) 2 (NO 3) 4 ]⋅xH 2 O {Ln, x: La,1; Pr, 2, Nd, 1; Sm, 1; Eu, 1; Gd, 1; Tb, 2; Dy, 2; and Er, 4; H 2 L : (E)-N'-(3,5-di-tert-butyl-2-hydroxybenzylidene)picolinohydrazide Schiff Base Ligand}, have been synthesized by reaction of H 2 L with Ln(NO 3) 3 ⋅xH 2 O salts {Ln, x: La, 6; Pr, 6; Nd, 6; Sm, 6; Eu, 5; Gd, 6; Tb, 5; Dy, 6; Er, 5} in the presence of Et 3 N. The structures of these compounds have been characterized by elemental analysis, thermal gravimetric, molar conductivity, and different spectral analysis techniques (IR, UV–vis, 1H, and 13CNMR). Each unit of the anionic part comprises one Ln3+ ion, one bi-basic L2− ligand, and two bidentate nitrate NO 3 − groups. Each Ln3+ ion is coordinated by one pyridyl N atom, two alkoxido O atoms, one azomethine N atom, and one phenolate O atom. The lanthanide centers in the dinuclear core are bridged by two alkoxide groups from two ligands. The molar conductivity results have indicated that each of these complexes is a 2:1 electrolyte. Dy_L complex obtained from a mixture of MeCN/DMF solution has also been structurally characterized via X-ray diffractometry. The solid-state structure of the Dy_L complex revealed that the asymmetric unit of Dy_L is formulated from Dy3+ ion, one L2− ligand, one bi-dentate nitrate NO 3 − group, and one coordinated DMF molecule. The results of antioxidant activities have shown that all investigated complexes are more efficient in quenching DPPH• than the free H 2 L. Antibacterial activities have also been investigated against some Gram-negative bacteria and Gram-positive bacteria. The MIC values have reflected that all complexes have moderate antibacterial activity against the examined Gram-negative bacteria. On the contrary, they are inactive against the examined Gram-positive bacteria. [Display omitted] [ABSTRACT FROM AUTHOR]

• Two new Pd(II) complexes have been synthesized. • The structure of the complex 1 were confirmed by X-ray crystallography. • The DNA/protein binding studies were carried with CT-DNA and BSA as models. • Complexes exhibited significant free radical scavenging activities. • The anticancer activity of the Pd(II) complexes was probed in vitro cytotoxicity against hepatocellular carcinoma (HCC) and lung (A549) cancer cell lines by MTT assay and cytological changes observed in (AO/EB and DAPI) staining method. Two new Palladium(II) complexes were synthesized by reacting (3‑hydroxy-naphthalene-2-carboxylic thiophen-2-ylmethylene-hydrazide) with [PdCl 2 (EPh 3) 2 ] (E = P , As). The complexes [Pd(L-N,O)Cl(PPh 3)] (1) [Pd(L-N,O)Cl(AsPh 3)] (2), HL = 3‑hydroxy-naphthalene-2-carboxylicthiophen-2-ylmethylenehydrazide formation was analysed through various spectroscopic investigations (IR, Uv-Visble, 1HNMR) and structural confirmation was obtained from single crystal x-ray crystallography, which indicated that the complex 1 having distorted square planar geometry. DNA/protein binding ability of the ligand and complexes were commenced using absorption and emission titrations and found that the complex 2 have better binding ability with tyrosine and tryptophan residues and by quenching the fluorescence of BSA through static quenching mechanism. Their antioxidant and in vitro anticancer activities were assessed, where complex 2 displayed better radical scavenging properties and cancer cell death inducing ability. Further, DAPI staining assay was performed to detect the mode of cell death and found complex 2 having better towards to cell death. [Display omitted] [ABSTRACT FROM AUTHOR]

• This work examines some BODIPY-based calix[4]arene derivatives' effects on DNA. • Compounds 3, 7 and 9 binds to DNA with good binding constants. • The compounds showed a strong cleavage effect by breaking down the DNA. • Molecular docking for DNA interaction were also performed to have a good insight. This work includes the synthesis of some BODIPY-derived heterocyclic Calix[4]arene compounds and the investigation of their effects on DNA. Among the calixarene-BODIPY-based target compounds, compounds 3 and 9 were newly synthesized, and compound 7 was synthesized as given in the literature. The structures of all synthesized compounds were determined by elemental analysis and spectroscopic techniques (13C NMR, 1H NMR, FT-IR). The effects of the synthesized Calixarene/BODIPY compounds (3, 7, and 9) against ct-DNA were examined via UV–Vis spectrometric and fluorimetric methods. The obtained results indicated that compounds 3, 7, and 9 bind to DNA, and the calculated binding constants (K b) were found 1.62 × 103 M −1, 1.54 × 103 M −1, and 1.14 × 102 M −1 respectively. Also, the DNA cleavage activity was examined against pBR322 plasmid DNA. The results showed that all compounds (3, 7, and 9) had a quite high effect on pBR322 plasmid DNA. Molecular docking studies were also performed to gain insight into the binding affinities and key interactions of DNA-synthesized compounds. The strong binding of compounds to the DNA can be attributed to high negative values of binding free energy between -20.2 and -17.4 kcal mol−1. These results gave the idea that these molecules are candidate molecules, especially for anti-bacterial and anticancer studies. [Display omitted] [ABSTRACT FROM AUTHOR]

• Novel 3APHT successfully characterized using spectroscopy integrated DFT/TD-DFT. • Calculated through PED showed that 3APHT contains 96 types of vibrations. • 3APHT has chemically inert molecular structure with low polarizability. • 3APHT selective and sensitive towards Cu2+ ions. • 3APHT acts as an inhibitor for the overexpressed receptor of breast cancer caused by Cu pollution. A novel thiosemicarbazone scaffold, namely 3-acetylpyridine-2-hydroxyphenyl thiosemicarbazone (3APHT), which contains π-conjugated heterocyclic and phenyl rings, was successfully synthesized and characterized experimentally and theoretically. Through TD/DFT calculations, it was found that the new compound has 14 signals in 13CNMR spectroscopy, 96 types of vibrations for vibration analysis, and n- π* and π-π* electronic transitions that lead to an 87.12 % HOMO-LUMO excitation. The vibrations follow 3N-6 degrees of freedom for a non-linear compound. Based on the global reactivity parameter and other results, it has been shown that 3APHT has potential applications in metal ion detection and as an inhibitor for the overexpressed receptor of breast cancer caused by copper ions pollution. The novel APHT was optimized as a colorimetric metal ions recognition using UV–Vis analysis. Suitable conditions for 3APHT to act as a colorimetric metal ion recognition was detected in DMSO/water (8:2 v/v, pH 7). The change of test strips from colorless to yellowish revealed the presence of Cu2+ ions in the water. The selectivity toward the Cu2+ ion did not interfere with other metal ions. The potential of 3APHT to inhibit the upregulation of apoptotic genes caused by copper ions in BCL-2 family proteins—the main cause of breast cancer—was determined using an in-silico approach. The results showed strong binding of 3APHT with BCL-2, BCL-W, MCL-1, and ER-α through hydrogen bonds and electrostatic interactions at -6.35, -6.31, -8.05, and -7.05 kcal/mol, respectively. The physicochemical through ADME analysis showed that the compound has a structure that presents good absorption properties, therefore permeability across the cell membrane, and good theoretical oral bioavailability. [Display omitted] [ABSTRACT FROM AUTHOR]

• Vanillin-dipyrrin ligand is a promising colorimetric sensor for detecting zinc and copper ions. • In methanol, the ligand showed a red-magenta color owing to the formation of hemiquinone species. • Spectroscopic and computational studies revealed that phenolic species were formed during complexation, resulting in a yellowish color. • Quantitatively, the ligand showed detection limits of up to 60 and 30 ppb for zinc and copper ions, respectively. Phenolic-dipyrrin is a promising colorimetric chemosensor due to its tautomeric formation (phenolic-hemiquinone forms). In methanol solution, the vanillin-dipyrrin compound exists as a hemiquinone species, whereas the complexes exist in a phenolic form. This molecule showed a red-magenta color in methanol, in contrast to yellowish allyl-protected-dipyrrin. In the presence of zinc or copper ions, the vanillin-dipyrrin solution turned into a pale-yellow complex, similar to that of protected-dipyrrin. A computational study of the ligands and complexes showed a close relevance, where the energy transition between the highest molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) of the ligand in the hemiquinone form had a lower energy transition, and the two complexes showed slightly different transition energies. Apart from naked-eye color changes, vanillin-dipyrrin showed limits of detection of 9.2 × 10–7 M and 4.8 × 10−7 M for zinc and copper ions, respectively. Vanillin-dipyrrin ligand is a promising colorimetric sensor for detecting zinc and copper ions. In methanol, the ligand showed a red-magenta color owing to the formation of hemiquinone species. Spectroscopic and computational studies revealed that phenolic species were formed during complexation, resulting in a yellowish color. Quantitatively, the ligand showed detection limits of up to 60 and 30 ppb for zinc and copper ions, respectively. [Display omitted] [ABSTRACT FROM AUTHOR]

• A hybrid decavanadate of (H 2 en) 3 {V 10 O 28 }.6H 2 O was chemically crystallized by controlling pH, and its crystal structure has been determined by crystal X-ray diffraction. • The crystals are stable under 100 °C. • The compound exhibits medium antimicrobial and low antioxidant activities. • The decavanadate compound's catalytic activity was tested by oxidizing methylene blue with hydrogen peroxide under varied conditions. The greatest outcomes were obtained using hotter and acidic conditions. The hybrid material, (H 2 en) 3 {V 10 O 28 }.6H 2 O (1), containing decavanadate units was synthesized by a wet chemistry method using ethylenediamine (en) as a structure-directing agent. It crystallizes in the monoclinic system, space group C 2/ c , with cell parameters (Å, °): a = 20.2028 (3), b = 17.0629 (3), c = 10.5541 (2), β = 104.2045 (16). The crystal structure forms a 3D framework of isolated [V 10 O 28 ]6− monomers, ethylenediammonium cations, and H 2 O molecules linked through N H···O and O H···O hydrogen bonds. The Fourier transform infrared spectroscopy exhibits characteristic bands corresponding to decavanadate groups and organic molecules. The thermal decomposition steps of the hybrid compound show mainly the loss of the organic moieties and the water molecules. The decavanadate compound's catalytic activity was evaluated by oxidizing methylene blue (MB) with hydrogen peroxide. The biological activity of 1 yielded mediocre results. [ABSTRACT FROM AUTHOR]

• Two new Cu(II) polymeric complexes supported by a pyridylamide ligand were prepared. • The complexes were characterized by X-ray crystallography and spectroscopic methods. • Hirshfeld analysis was conducted to identify the intermolecular interactions. • Computational studies were performed to understand the electronic structures. In our effort to understand the impact of ligand platforms on the structure diversity and chemical properties of copper clusters, a tripod pyridylamide ligand H3tpmbc was used in this work. Two one-dimensional polymeric Cu(II) complexes [Cu(H 3 tpmbc)Cl 2 ] n (1) and [Cu 2 (H 3 tpmbc)Cl 4 ] n (2) were isolated and characterized. X-ray crystallography analysis showed that both structures have a similar one-dimensional backbone. The main structure difference of the two complexes is the presence of a second Cu(II) site in complex 2. Hirshfeld analysis revealed the presence of interesting C–H⋅⋅⋅ π and π ⋅⋅⋅ π interaction networks in both complexes. Spectroscopic characterization of both complexes and [CuPyCl 2 ] suggests the source of the color difference between the two polymers at the solid state. Computational studies based on the X-ray crystal structures were performed and the results provided a deeper understanding of the electronic structures of the Cu(II) site(s) in both complexes. Thermal gravimetric analysis (TGA) demonstrated that the two complexes have the similar thermal behavior, and this could be attributed to the similar one-dimensional backbone structure. [ABSTRACT FROM AUTHOR]

• 5FUSA was synthesized and characterized thru XRD, FTIR and UV spectroscopy. • FMO, MEP, Mulliken, Fukui, Thermodynamics and NBO were analysed via DFT. • Topological properties were studied based on ELF, LOL and RDG analysis. • Intermolecular interactions were studied through Hirshfeld surface analysis. • Anticancer potential of 5FUSA was investigated through molecular docking. 5-fluorouracil salicylic acid (5FUSA) cocrystal was synthesised via mechanochemical and solution evaporation technique and spectroscopic experiments and theoretical research were conducted. Methods for the experiments included XRD, FTIR, and UV spectroscopy. Following that, 5FUSA was the subject of quantum chemistry investigations employing the DFT/B3LYP/6–311++ G (d, p) basis level. First, the resultant simulated XRD pattern was compared to the relevant experimental pattern. The estimated FT-IR frequencies were gathered from the same level of theory and compared to the experimental data. To learn more about the reactive properties of the 5FUSA, the molecular electrostatic potential plot was generated, and Fukui function calculations were also performed. In order to examine intramolecular interactions and verify the bioactivity of the 5FUSA molecule, the natural bond orbital study was also carried out. We examined the UV–Vis absorption wavelengths (λ) via theoretical (TD-DFT) and experimental methods. The non-linear optical properties were identified, and it was discovered that it had three times the NLO activity of urea. The inter- and intramolecular interactions of the 5FUSA were explored using the Hirshfeld surface and finger print approaches. At various temperatures thermodynamic parameters were calculated and topological analyses were conducted using the (ELF, LOL, and RDG). The anticancer activity of 5FUSA cocrystal was studied using molecular docking and the docking scores ranges between -8.1 to -9.0 Kcal/mol against breast tumor proteins. [Display omitted] [ABSTRACT FROM AUTHOR]

• New benzimidazole derivative was synthesized and characterized by IR and (1H, 13C) NMR. • Its 3D structure has been obtained by SC-XRD, B3LYP and B3LYP-GD3(BJ). • The intermolecular interactions were explored using the hirshfeld surface. • The NLO parameters of the title compound and the benzimidazole ring were evaluated. • Biological behavior was studied theoretically using molecular docking. In this study, we report the synthesis of (Z)-3-((Z)-3-phenylallylidene)benzo[4,5]imidazo[1,2-c]thiazole-1(3H)-thione (ThBMT). This compound belongs to an important group of molecules containing two or more heterocyclic moieties. ThBMT was experimentally characterized using IR and NMR spectroscopy. The absolute 3D structure of ThBMT was determined by single-crystal X-ray diffraction, revealing crystallization in the monoclinic space group P21/c with four molecules in the unit cell. First principle theoretical calculations were carried out via the Density Functional Theory (DFT) method with B3LYP and B3LYP-GD3(BJ) functionals using the 6–311++G(d, p) basis set. The geometrical parameters of ThBMT were analyzed and compared to those of optimization, which were found to be consistent. The crystal packing and their intermolecular interactions were studied by Hirshfeld surface analysis, revealing that the most common interactions were C-H⋅⋅⋅N and C-H⋅⋅⋅S. Furthermore, theoretical vibrational wavenumbers were computed, assigned, and compared to the experimental ones. The (1H, 13C) NMR chemical shifts were calculated and compared with experimental values. The compound's nonlinear optical (NLO) properties were also investigated to understand its potential applications in optoelectronics, and compared to those of the benzimidazole fragment. The results showed promising NLO characteristics. Molecular docking and in silico ADMET studies were reported to highlight the biological behavior of ThBMT, indicating anti-tuberculosis properties, and anti-tumor activities against HeLa and HepG2 cancer cell lines. [Display omitted] [ABSTRACT FROM AUTHOR]

• A new NLO active allylidene malononitrile is synthesized. • The structure was confirmed using SC-XRD, 1H NMR, 13C NMR, and FTIR spectroscopy. • HOMO-LUMO energy were analysed using density functional theory (DFT). • Third-order nonlinear susceptibility highlighted the potential for NLO applications. Functionalized alkylidene malononitriles play a crucial role as donor-acceptor molecules, exhibiting notable nonlinear optical (NLO) properties. Allylidene malononitriles, an analogue of alkylidene malononitriles, have not been explored before for their optical properties. The present work deals with the synthesis of (Z)-2-(3-(4-bromophenyl)-3-chloroallylidene) malononitrile using Knoevenagel condensation reaction of Z-3-(4-bromophenyl)-3-chloroacrylaldehyde and malononitrile. Structure of the compound was elucidated by single-crystal X-ray crystallography and related spectroscopic studies like FT-IR, NMR (1H, 13C), and UV–Vis spectroscopy, which were further supported with computational studies using Density Functional Theory (DFT) approach. The photoluminescence spectra showed that the compound exhibited an emission peak at 425 nm with an excitation wavelength of 352 nm. The single crystal study reveals that the compound belongs to a monoclinic system with space group P2 1 /c. The thermal characteristics of the compound was analysed using TGA-DTA/DSC. Investigation of the third-order nonlinear susceptibility was done by femtosecond Z-scan technique and demonstrated the potential of phenyl-substituted allylidene malononitriles for its nonlinear optical applications. The observed positive lensing and strong reverse saturable absorption (RSA) at both visible (532 nm) and Near IR (800 nm) regions make this compound a promising candidate for optoelectronic applications. [Display omitted] [ABSTRACT FROM AUTHOR]

• A new compound DPP-BA containing diketopyrrolopyrrole moiety was synthesized. • SXRD confirms 3D supramolecular structure of the DPP-BA-DMSO. • FL spectra were investigated by experiment and a variety of functionals. • Hirshfeld surface, interaction energy and 3D energy frameworks were investigated thoroughly. • Hole-electron analysis helps to understand the electronic excitation behavior. A new diketopyrrolopyrrole (DPP) derived fluorescent heterocyclic compound, DPP-BA, has been synthesized and characterized by SXRD, FL spectroscopy and computational methods. SXRD studies indicate that hydrogen bonding and π-π stacking interactions are crucial for the assembly of its 3D supramolecular structure. The weak interactions within the compound were studied using IRI and NCI methods, while the planarity of DPP-BA in the DPP-BA-DMSO was quantified using MPP and SDP descriptors. The MEP map highlighted the nucleophilic and electrostatic regions in DPP-BA. In addition, Hirshfeld surface analysis and RESP atomic charges were used to visualize the interactions and to delineate the charge distribution within DPP-BA. The interaction energy and 3D energy frameworks facilitated an intuitive examination and understanding of the molecular arrangement and stability within the crystal. A comparison between the experimental and computational FL spectra was made using a range of DFT functionals, with the PBE0 functional providing the most accurate results. Analyses of the HOMO-LUMO and hole-electron distributions have shed light on the molecular electronic structure, thereby deepening our understanding of the electronic excitation processes within the molecule. [Display omitted] [ABSTRACT FROM AUTHOR]

• Potential anion binder, tris(biguanide)cobalt(III) has been explored for phenolates. • All the cobalt(III) complexes were characterized with spectroscopic (IR, NMR, UV–Vis.) studies. • Anion binding affinity of complex cation for anions has been studies in aqueous medium. • SCXRD studies show the presence of second-sphere coordination via electrostatic, hydrogen bonding and pi-pi interactions. • The cobalt(III) complexes show better antimicrobial activity than their respective reactants. A series of four cobalt(III) complexes, [Co(Hbig) 3 ] 1.5 Cl 3.5 (Ph).2H 2 O (1) , [Co(Hbig) 3 ] (PNP) 3.H 2 O (2), [Co(Hbig) 3 ](DNP) 3.H 2 O (3) and [Co(Hbig) 3 ](TNP) 3 ·4H 2 O (4) have been synthesized by reacting [Co(Hbig) 3 ]Cl 3.H 2 O (Hbig: biguanide) with sodium phenolates (Ph: pheonlate, PNP: 4-nitrophenolate, DNP: 2,4-dinitrophenolate or TNP: 2,4,6-trinitrophenolate) in 1:3 molar ratio in aqueous medium. All the complexes were initially characterized by physiochemical and spectroscopic (UV–Visible, IR and NMR) studies. Anion binding affinity of complex cation for anions has been studies in aqueous medium using UV–Visible spectroscopic titrations and found log β values for anions. The single crystal X-ray structures of complex 3 and 4 were also determined and stacking of layers has been observed in both the structures. These stacking layers contains layers of [Co(Hbig) 3 ]3+, nitro-phenolate (DNP or TNP) and water molecules along b- axis. These layers connected with one another by numerous intermolecular N-H...O hydrogen bonds leads to formation of second-sphere coordination network. Further, all the complexes and their respective reactants have been tested for antimicrobial activities against strain of Gram negative (P. aeruginosa, E. coli, K. pneumoniae, S. typhi), strain of Gram positive bacteria (B. subtilis, S. epidermidis) and antifungal against C. herbarum, A. alternata and F. oxysporum. [Display omitted] [ABSTRACT FROM AUTHOR]

• New Pyrazolone-sulfadiazine azo-dye complexes were prepared and characterized. • Spectroscopic studies were carried out. • Optimized geometry was computed by DFT theory and compared with experimental data. • B3LYP/6–31G(d,p) basis set, TD-DFT/PCM was applied to determine the electronic spectral transitions of the produced compounds. Also, B3LYP/6–31G(d,p) has been applied to implement the vibrational wavenumbers. • The antimicrobial, and anticancer activities of the ligand were examined against some cell lines. molecular docking was done to establish how the obtained substances attach to the breast cancer-targeted protein binding sites. This study was designed to prepare novel metal chelates obtained from 4-((3-methyl-5-oxo-1-phenyl-pyrazol-4-yl)diazenyl)-N-(pyrimidin-2-yl) benzenesulfon amide (MPSA). They are characterized through CHN-analysis, spectroscopic (1HNMR, FT-IR, UV–Vis), mass, and TG analysis. The FT-IR and UV–visible spectra were related to the computed results and showed good conformity. The mass spectra determined that the ligand's molecular weight and chelates matched well with the found m/z values. The optimization for the studied chelates indicated the formation of distorted octahedral geometry for the prepared chelates. The B3LYP/6–311G** level for the free ligand and the B3LYP/6–311G**-LANL2DZ functional level for the metal ions in chelates were used in density functional theory (DFT) calculations. The results showed that the DFT computations match those of the experimental ones. Using the B3LYP/6–31G(d,p) basis set, TD-DFT/PCM was applied to determine the electronic spectral transitions of the produced compounds. Also, B3LYP/6–31G(d,p) has been utilized to implement the vibrational wavenumbers, and the results are reliable with the innovative ones. The antimicrobial activities of the compounds were experimentally established against a subsection of G+ and G- bacteria. The anticancer activities of the ligand were examined against some cell lines. The MCF7 cell line had the highest activity and was subjected to the anticancer effect of the ligand and its chelates. The cytotoxicity on normal cells was estimated against normal HSF cell lines. The outcomes demonstrated that chelates enhanced their cytotoxic and anticancer properties. Molecular docking mechanisms were done to establish how the obtained substances attach to the breast cancer-targeted protein binding sites, [Display omitted] [ABSTRACT FROM AUTHOR]

• Dispirocyclotriphosphazenes with unsymmetrical pendant arms were obtained. • Crystal structures of four dispirophosphazenes were enlightened by X-ray technique. • Electrochemical behaviors of the phosphazenes compounds were evaluated. • The usability of the dispirophosphazenes in DSSCs was investigated. • Antituberculosis activities of three compounds were determined. In this study, dichlorobisspiro(N/N)cyclotriphosphazenes with 4-chlorobenzyl and ferrocenyl-pendant arms were prepared to investigate their spectroscopic and crystallographic characterizations, and antituberculosis activities. The chlorine replacement reactions of tetrachloro(4-chlorobenzyl)spiro(N/N)cyclotri-phosphazenes with ferrocenyldiamines (4 and 5) lead to dichlorobispiro(N/N)cyclotriphosphazenes, containing unsymmetrical diaminospirorings. All cyclotriphosphazenes were characterized by mass spectrometry, FTIR and 31P NMR spectroscopies. Two different stereogenic P-centers are present in the unsymmetrically substituted inorganic-organic fused hybrid rings. These compounds may be in the form of racemic mixtures (RR'/SS' and RS'/SR'). The molecular and crystal structures of trans (6a and 7a) and cis (6b and 7b) isomers were elucidated by single-crystal X-ray structural crystallography. The space groups of trans- 6a , cis- 6b , trans- 7a and cis- 7b are centrosymmetric P -1, P bca, P 2 1 /n and P bca, respectively. Therefore, the crystal lattices contain both enantiomers. The absolute configurations of P2 atoms of 6a, 6b, 7a and 7b are R, R, S and S, respectively. It was determined that the most effective compound was 6b against Mycobacterium tuberculosis H37Rv (ATCC 27,294) strain among the phosphazenes 6a, 6b and 10b. Among the compounds, In the reversible cyclic voltammograms of ferrocenyl-dispirophosphazenes , only one oxidation–reduction wave was observed. The HOMO energy values of the compounds were figured out using the oxidation potential (Eox). Whereas, the LUMO energy values were figured out from the optical band gap values using Tauc plots. In addition, it was determined that the most effective compound that can be used in dye-sensitized solar cells (DSSCs) is cis- 11b. [ABSTRACT FROM AUTHOR]

• A new HOF material containing carbazole moiety was synthesized. • SXRD confirms 3D supramolecular structure of the CZ-1. • FL spectra were investigated by experiment and a variety of functionals. • Hole-electron analysis helps to understand the electronic excitation behavior. • GCMC indicates that CZ-1 has potential for gas adsorption and separation. A new hydrogen-bonded organic framework, CZ-1, containing a carbazole moiety was synthesized and characterized by SXRD, UV–Vis, FL and computational methods. SXRD analyses show that hydrogen bonding and π-π interactions are essential for the formation of its 3D supramolecular structure. IRI and NCI methods are used to analyze these weak interactions, while MPP and SDP descriptors are used to quantify the planarity of H 3 L in CZ-1. MEP highlighted nucleophilic and electrostatic regions in CZ-1, Hirshfeld surface analyses and RESP atomic charges visualized the interactions and depicted the charge distribution of H 3 L in CZ-1, respectively. The experimental and computed UV–Vis and FL spectra were compared using various density functional theory (DFT) functionals, with the PBE0 functional demonstrating the most accurate results. HOMO-LUMO and hole-electron analyses provided insights into the molecular electronic structure, enhancing the understanding of electronic excitation behavior within the molecule. Results from the RASPA program indicated that the porous structure of CZ-1 has the potential for adsorbing and separating CO 2 /N 2 mixture. [Display omitted] [ABSTRACT FROM AUTHOR]

• NiMnP 2 O 7 , CoMnP 2 O 7 , and CdMnP 2 O 7 are synthesized via solid-state reaction. • The crystal structure of the three diphosphates was confirmed by X-RD and JCPDS cards. • The infrared and Raman spectra were analyzed. • The materials exhibit high inhibitory effectiveness (92 %) for carbon steel in a 1.0 M HCl medium. In this study, we synthesized three diphosphate materials NiMnP 2 O 7 , CoMnP 2 O 7 , and CdMnP 2 O 7 intended for use as corrosion inhibitors for carbon steel. The crystallinity of the obtained compounds was analyzed using X-ray diffraction (XRD), and a vibrational analysis was carried out by infrared (IR) and Raman (Ra). The corrosion inhibition properties of steel with these materials in 1.0 M HCl solution were investigated using three important techniques. The electrochemical parameters were obtained via electrochemical impedance spectroscopy (EIS) and potentiodynamic polarization curves (PDP) and the surface of the substrate was analyzed, using the scanning electron microscopy (SEM). Our findings indicate that the optimal concentration for NiMnP 2 O 7 , CoMnP 2 O 7 , and CdMnP 2 O 7 was 10−3 mol/L, with inhibition efficiencies reaching to 87.5 %, 91.04 %, and 92.22 %, respectively. These phosphates also act as a mixed-type inhibitors, imparting high resistance to corrosion, and their inhibition efficiency (η%) increased with the augmentation of the inhibitor concentration. The scanning electron microcopy (SEM) images revealed that the inhibitors form a protective layer against acid attack, preventing carbon steel from being destroyed. [Display omitted] [ABSTRACT FROM AUTHOR]

• Two new stereoisomeric furofuran lignans along with thirteen known compounds has been isolated from C. arborea Roxb. • The structures of new compounds were characterized by 1D (1H, 13C, DPET) and 2D (HSQC, HMBC, 1H–1H COSY, and ROESY) NMR, HR-ESI-MS, UV, IR, ECD. • Their absolute and relative configurations were confirmed through quantum chemical calculation, and DP4+ analysis. • Diterpenoid 13 showed cytotoxic effects against MDA-MB-231, SW620, and HepG2 cancer cells. C. arborea Roxb stems yielded two new compounds callicarbonans A and B (1–2) , optically active with specific rotations of [ α ] 25.0 D-14.0, and [ α ] 25.0 D+4.8, along with thirteen (3–15) reported compounds. Their structures were characterized by contemporary spectroscopic techniques, encompassing 1D (1H, 13C, DPET) and 2D (HSQC, HMBC, 1H–1H COSY, and ROESY) NMR, HR-ESI-MS, UV, IR, ECD. Their absolute configurations (AC) were confirmed through quantum chemical computations, and Diastereomeric Parameter 4 Plus (DP4+) analysis was utilized to identify their relative configurations. The cytotoxicity of all compounds was assessed against cancer cells. Specifically, diterpenoid 13 showed cytotoxic effects against MDA-MB-231, SW620, and HepG2 cancer cells with IC 50 values of 20.34±0.89, 20.17±0.95, and 22.72±0.96 µM, respectively. [Display omitted] [ABSTRACT FROM AUTHOR]

• Acidic or basic form of Ellagic acid (EA) depends on the pH of the medium. • Effect of pH on inclusion complex formation of EA with γ-cyclodextrin(γ-CD). • γ-CD forms a 1:1 stoichiometric complex with EA. • The stability of the inclusion complex improved in an acidic medium. In food chemistry, the determination of the Ellagic acid (EA) from a food sample by Cyclodextrins (CDs) based nanosensor is a cheap, rapid, and sensitive method. EA acts as a ligand of CDs encapsulation. This study describes the effect of pH on EA and EA-γ-CD complex formation with the aid of spectroscopic and emission decay measurement. From this study, it was observed that pH of the medium has a high effect on the photophysical properties of EA and EA-γ-CD complexes. Due to larger cavity size, γ-CD forms a 1:1 stoichiometric complex with EA. Based on our results, it can be concluded that the stability of the complex between EA and γ-CD enhanced in an acidic medium. From the binding energy calculation by DFT method, it was observed that the encapsulation of EA in the cavity of γ-CD from the front side is more favorable compared to the back side to form EA-γ-CD complex. Such investigation should provide new information that will make it possible to improve the quality and safety of food. This study will be helpful in the use of γ-CD as a biosensor for EA determination. Graphic for table of contents. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of six novel bis -Schiff base derivatives (2a-f) based on 2,4-dihydroxy acetophenone moiety, their structures were confirmed through modern spectroscopic techniques (HR-ESI-MS, 1H, & 13CNMR) and finally evaluated for their in vitro α-glucosidase and α-amylase inhibitory activities. • All these compounds exhibited excellent to good inhibitory activities when compared with the standard acarbose. • DFT study was utilized to explore the FMO, indicating bioactivity, stability, and charge transfer of the synthesized product compounds. Similarly, MEP analysis showed electrostatic potential distribution on molecular surfaces for reactivity and interactions understanding, while AIM study indicated low hydrogen bond energy and non-covalent interactions potentially influencing chemical behavior. • Molecular docking investigations provided insights into interactions with α-glucosidase and α-amylase proteins, suggesting novel design possibilities for controlling postprandial glucose levels in diabetes. A library of six novel bis -Schiff base derivatives (2a-f) were synthesized, characterized through modern spectroscopic techniques and screened for their α-glucosidase and α-amylase inhibitory activities (in vitro). In the series, compound 2a (IC 50 = 5.64 ± 2.22 µM) and 2f (IC 50 = 22.78 ± 2.37 µM) were the most potent α-amylase inhibitors while the remaining four compounds showed significant to less activity. In case of α-glucosidase inhibition, four compounds 2e (IC 50 = 2.83 ± 0.18 µM), 2c (IC 50 = 7.03 ± 0.15 µM), 2f (IC 50 = 9.99 ± 0.20 µM), and 2d (IC 50 = 14.68 ± 0.21 µM) displayed excellent inhibitory activity while two compounds showed good inhibitory activity, comparing with the standard acarbose drug. The DFT assay was used to measure the FMO of the synthesized molecules, which indicated their stability, bioactivity and charge transfer. The MEP analysis revealed the distribution of electrostatic potential on the molecular surface of 2a-f , which is helpful for understanding reactivity and interactions. The AIM study showed low hydrogen bond energy and non-covalent interactions. This implies that these molecules may have weak hydrogen bonding and non-covalent interactions, which could affect their chemical behavior. The molecular docking study has provided valuable insights into the interactions between the synthesized derivatives of 2,4-dihydroxyacetophenone with α-glucosidase and α-amylase proteins. The results not only shed light on the binding affinity and key interaction sites but also offer potential avenues for the design of novel drug candidates to control postprandial glucose level in diabetic patients. [Display omitted] [ABSTRACT FROM AUTHOR]

• Various kinds of magnetic nanomaterial which can be utilized to remove dyes. • Significant advancements in a photocatalytic utilization of nanoparticles composites towards pollutant degradation limits in wastewater. • Nanomaterials rapid reaction speed and great efficiency make them highly effective for water cleaning methodology. The most significant and valuable natural resources has always been water. Freshwater supplies are, however, alarmingly diminishing as a result of the population's rapid development and industrial advancement. Due to its adverse effects on human health and natural systems, environmental pollution is a major concern everywhere in the globe. One of the synthetic organic chemicals used in a range of industries, including textiles, is dye. Researchers have created novel, cost-effective, and effective water treatment techniques and materials as a result of this dangerous pollution. Adsorption is one of the most efficient strategies to remove many contaminants. Because of the quick development of Nanoscience and Nanotechnology since last few decades, Environmental Nanoscience has grown significantly for significant research demands. Researchers have recently employed nonmaterial as an adsorbent to remove dyes from wastewater. The various kinds of nanomaterial which can be utilized to remove dyes have been emphasized in this manuscript. This article conceal light on the new advances in a photocatalytic use of nanoparticles and their nanocomposites towards pollutant degradation limits in wastewater, with more accentuation on their novelties. This work mainly deals with novel nanomaterials from various useful dyes techniques used for the wastewater treatment for the removal of contaminates are the most trending research and development. [ABSTRACT FROM AUTHOR]

• Preparation and characterization of iron chalcogenocarboxylate complexes with mono-functional ferrocene moiety. • Preparation and characterization of mono-or bi-functional iron chalcogenocarboxylates with bi-functional ferrocene moiety. • Structural determination of the complexes by spectroscopic methods, elemental analysis and X-ray structure measurements. Chalcogenocarboxylato complexes of iron bearing ferrocenyl moieties having two iron atoms in different electronic environments have been synthesized and characterized. Synthesis is accomplished by reactions of (μ-E x)[CpF e (CO) 2 ] 2 (E = S , x = 2–4; E = Se, x = 1) with ferrocenoyl chloride (ClCOC 5 H 4)FeCp which generated CpFe(CO) 2 ECOC 5 H 4 FeCp (E = S (1), Se (2)) in good isolated yields. The analogous reaction with bi-functional ferrocene dicarbonyl dichloride (ClCOC 5 H 4) 2 Fe gave both the mono substituted products CpFe(CO) 2 ECOC 5 H 4 Fe(C 5 H 4 COOH) (E = S (3), Se (4)) or the di-substituted species [CpFe(CO) 2 ECOC 5 H 4 ] 2 Fe (E = S (5), Se (6)). The authentication details of complexes 1 – 6 are presented along with the results from infrared, ultraviolet-visible, proton and carbon-13 nuclear magnetic resonance spectroscopies. In addition, the structures of 2, 3 and 4 were determined by single crystal X-ray diffraction, evidencing both the half-sandwich and sandwich geometries of the two iron centers. Chalcogenocarboxylato complexes of iron bearing ferrocenyl moiety having two iron atoms in different electronic environments have been synthesized and characterized. Synthesis is accomplished by reactions of (μ-Ex)[C p F e (CO)2]2 (E = S, x = 2–4; E = Se, x = 1) with (ClCOC4H5)Fe(C5H5) which generated CpFe(CO)2ECO(C5H4)Fe(C5H5) (E = S (1), Se (2)) in good isolated yields. The corresponding reaction with bifunctional ferrocene dicarbonyl dichloride (ClCOC4H5)2Fe gave both the mono substituted products CpFe(CO)2ECOC5H4Fe(C5H4COOH) (E = S (3), Se (4)) or the disubstituted species [CpFe(CO)2ECO(C5H4)] 2 Fe (E = S (5), Se (6)). The authentication details of complexes 1 – 6 are presented along with the results from IR, UV–Vis, 1H- and 13C{1H}-NMR spectroscopy. In addition, the structures of 2, 3 and 4 were determined by single crystal X-ray diffraction, evidencing both the half sandwich and sandwich geometries of the two iron centers. [Display omitted] [ABSTRACT FROM AUTHOR]

• Binding of bilastine (BLS) with ct-DNA has been investigated. • BLS binds in the minor groove of ct-DNA with binding strength of 105 M−1 order. • Hydrophobic forces play the major role in the interactions. • Binding-induced conformational variation in DNA was not seen. • Docked pose of BLS fits to the curvature of the minor groove of DNA. Molecular recognition which are driven by molecular interactions, is of great interest in drug discovery and targeted drug delivery systems since drugs exhibit their medicinal characteristics when it interacts with target biomolecules. Deoxyribose nucleic acid (DNA) is one of the primary targets for many therapeutic drugs and understanding them at the molecular level is at the forefront of active research. Bilastine (BLS) is one of the commercially available heterocyclic compounds with a benzimidazole nucleus used in the treatment of chronic urticaria and recurrent allergic rhinoconjunctivitis. Various biophysical methods have been employed for the investigation of binding interaction studies between BLS and ct-DNA. UV–Visible and fluorescence spectral studies revealed the interaction between BLS and DNA. UV-Visible studies suggested a binding constant of 1.17 ±0.2 ×105 M−1. ct-DNA quenched the fluorescence of BLS, and the quenching was found to involve static and dynamic processes. From fluorescence studies, the binding constants were found to be 1.17±0.2×105, 1.65±0.3×105, 2.01±0.3×105 at 298, 303, and 308 K respectively. The interaction was spontaneous in nature with negative ∆G0 values and hydrophobic force was the major driving force with positive ∆H0 (41.54 ±2.5KJ mol−1) and ∆S0 (236.63±3.1J mol−1 K−1) values. Site marker displacement using ethidium bromide, and Hoechst along with viscosity measurement, DNA melting studies confirmed the binding of BLS in the minor-groove of ct-DNA. The minor-groove binding was further supported by studies with KI. Effect of NaCl on the binding revealed an insignificant role of electrostatic interactions. DNA conformational changes were not observed from circular dichroism (CD) studies. Molecular docking studies corroborated the experimental results showing the location of BLS in the minor groove of ct-DNA. [Display omitted] [ABSTRACT FROM AUTHOR]

• CDC binds with HSA with binding constant of 103 M−1 order. • CDC found to bind at site-1 in subdomain IIA of HSA. • Binding is spontaneous with negative ∆G0 value. • Electrostatic force plays major role in binding due to ∆H0〈 0 and ∆S0〉 0. • Binding induced structural variation in HSA was observed. Drugs exhibit pharmacological properties through their binding interactions with the target receptors. Coumarins and dicoumarols are known to exhibit diverse pharmacological potential. 3,3′-Carbonylbis (7-diethylamino coumarin) (CDC) is a bis-coumarin derivative with antioxidant activity. The interaction of CDC to human serum albumin (HSA) has been reported here. The fluorescence quenching of HSA by CDC at 303, 308, and 313 K revealed a dynamic quenching with a quenching constant of 104 M−1 order. The binding constant from spectroscopic methods was found to be 103 M−1 order. Thermodynamic parameters (∆S0, ∆H0, and ∆G0) were calculated from temperature studies using the Van't Hoff equation. A negative ∆G0 value showed the spontaneity of the interaction. A positive ∆S0 value and negative ∆H0 value indicated the major role of an electrostatic force. Further the binding was found to be an entropy-driven process. Site-specific marker displacement studies with 1-Anilino-8-naphthalene sulfonate (ANS), warfarin, and ibuprofen revealed CDC binding at site-1 in subdomain IIA. HSA conformational changes were verified using synchronous and 3D fluorescence studies. Secondary structural changes in HSA were visible from circular dichroism results. Molecular docking results corroborated the experimental finding showing CDC binding at site-1 in HSA. [Display omitted] [ABSTRACT FROM AUTHOR]

• Fluorescence,3D,Syn,UV–vis,FT-IR,Mol.Docking affirmed BSA-LVG interaction. • BSA intrinsic fluorescence was quenched by LVG via static mechanism. • LVG binding altered BSA native conformation. • Site probing, Mol.Docking revealed LVG at interface of BSA subdomains IIA & IIIA. • ASC, SAL suppressed BSA binding affinity for levonorgestrel. Serum proteins generally help to transport and distribute drug molecules within the body. In this study, the binding characteristics of bovine serum albumin (BSA) with levonorgestrel (LVG), an emergency contraceptive pill, and the influences of ascorbic acid (ASC) and salicylic acid (SAL) on the binding behaviour and protein structure were elucidated using multi-spectroscopic techniques and molecular docking. The results showed that levonorgestrel decreased BSA intrinsic fluorescence via static quenching mechanism. Binding constant (K a) values for BSA-LVG complexes were 103 to 104 M-1, indicating their high stabilities. Site probing/docking analysis indicated LVG bound between BSA subdomains IIA and IIIA. UV–visible absorption, Fourier Transform-Infrared and 3D fluorescence spectroscopies affirmed LVG-induced changes in BSA structure, especially in α-helix and β-sheet contents. ASC and SAL influenced BSA conformation for LVG binding and reduced the K a values by 3.37 and 5.43-folds, respectively. LVG altered the microenvironments of tyrosine residues, interacted with Arg-217, Lys-221, Val-292, Glu-443 etc. within the binding domains. The process was spontaneous (ΔG<0), entropy driven (TΔS>ΔH) and involved van der Waals forces and hydrogen bonding. The findings of the study offered details on the binding interaction between BSA and LVG, and also indicated that prior intake of ASC or SAL could suppress the binding affinity of BSA for levonorgestrel. [Display omitted] [ABSTRACT FROM AUTHOR]

• [Co(C 9 H 6 NO) 3 ].(C 2 H 6 O) crystal grown using slow evaporation technique. • Cobalt ion in square bipyramidal coordination revealed via single-crystal X-ray diffraction. • Hirshfeld surface analysis was performed to study the intermolecular interactions and compound cohesion. • Solid-state reflectance spectra reveal semiconductor behavior, highlighting complex's determinable band gap. • Compound exhibits potent antibacterial, antifungal activities against clinical strains, validated through agar diffusion assays. We report herein the synthesis and physicochemical characterization of a new 8-hydroxyquinoline cobalt(III) complex ethanol solvate with formula [Co(C 9 H 6 NO) 3 ].(C 2 H 6 O). This compound was been prepared by slow evaporation at room temperature and characterized by single crystal X-ray diffraction. It crystallizes in the monoclinic system, spaces group P 2 1 / n. The central cobalt ion has a slightly distorted square bipyramidal environment, coordinated by three chelating 8-hydroxyquinoline molecules. Structural cohesion is primarily established by π-π interactions between the neighboring rings of quinoline groups and intermolecular hydrogen bonds O-H...O connecting the cobalt complex entities and uncoordinated ethanol molecules. The title compound has been characterized by the infrared (IR) and the UV–Visible (UV–Vis) spectra. Intermolecular interactions in the crystal structure were quantified by Hirshfeld surface analysis. The band gap of the complex was calculated using solid-state reflectance spectra, and the results show that the complex acts as a semiconductor. Moreover, the new compound exhibits high antibacterial and antifungal activities, as detected by the well agar diffusion against various bacterial and fungal clinical strains. The superior inhibitory effect was observed against Klebsiella pneumoniae, Candida albicans and Candida glabrata with zones inhibition of about 17.5, 17.5 and 17 mm, respectively. [Display omitted] [ABSTRACT FROM AUTHOR]

• The study explores polar solvation dynamics (DMSO, EtOH, MeOH) on the molecular structure, quantum chemical calculations, topological (ELF, NCI) analysis, and molecular docking investigation. • The focal point of this study is a derivative of amino terpolymer resin, synthesized via the condensation of 4,4′-diaminodiphenylmethane, 8-hydroxyquinoline, and formaldehyde (DHQF). • The molecular docking analysis reveals the terpolymer's significant bioactivity against proteins 7EE6 (affinity: −6.7 kcal/mol) and 5V6F (affinity: −7.1 kcal/mol) associated with Vibrio cholerae and Salmonella enterica. • In conclusion, the analyzed terpolymer displayed favorable qualities and interactions, which establish it as a strong candidate for addressing the targeted V. cholerae and S. enterica pathogens. • These findings highlight the compound's impressive stability and its potential for various therapeutic applications in different areas. This work undertakes a comprehensive study encompassing the synthesis, spectral characterization (FT-IR, UV, 1HNMR , 13C NMR), exploration of polar solvation dynamics (DMSO, EtOH, MeOH) on the molecular structure, quantum chemical calculations, topological (ELF, NCI) analysis, and molecular docking investigation. The focal point is a derivative of amino terpolymer resin, synthesized via the condensation of 4,4′-diaminodiphenylmethane, 8-hydroxyquinoline, and formaldehyde (DHQF). Thorough examination of the compound was conducted to evaluate its responsiveness in varying solvents and investigate its viability as a key candidate for antivirulent therapy against toxins from Vibrio cholerae and Salmonella enterica. Simulation of solvation dynamics underscored the compound's robust thermodynamic stability even at lower temperatures. Primary vibrations noted within the compound encompassed C H, O H, N H, CH 2 , and CN vibrations, whereas UV spectroscopy unveiled an electronic shift from HOMO to LUMO, featuring peak absorption at 292.77 nm, influenced by its interaction with DMSO. The molecular docking analysis reveals the terpolymer's significant bioactivity against proteins 7EE6 (affinity: −6.7 kcal/mol) and 5V6f (affinity: -7.1 kcal/mol) associated with V. cholerae and S. enterica. The binding affinity of DHQF with S. enterica toxin protein (PDB: 7EE6) is comparable to that of standard drug Ciprofloxacin (affinity: −6.9 kcal/mol) and the toxin protein. However, the binding affinity between DHQF and V. cholerae toxin protein 5V5F considerably surpasses the binding affinity (−4.6 kcal/mol) between Doxycycline and the toxin protein. More so, the complex shows close binding affinities to both proteins and a higher number of conventional hydrogen bonds, this formed multiple favorable interactions, particularly conventional hydrogen bonds, contributing significantly to the stability of the ligand-protein complexes. In conclusion, the analyzed terpolymer displayed favorable qualities and interactions, which establish it as a strong candidate for addressing the targeted V. cholerae and S. enterica pathogens. These findings highlight the compound's impressive stability and its potential for various therapeutic applications in different areas. [ABSTRACT FROM AUTHOR]

• Ioinc sceond sphere;[C u (H 3 tea) 2 ](3,4-DMC) 2 ·2H 2 O complex reported for the first time. • Rare coordination behavior of triethanolamine ligand in metal-carboxylates. • Structure was unambigously determined for first time. • Predominant role of non-covalent interactions through packing and theoretical way was established. • Interaction energy was calculated with DFT/B3LYP and value was estimated 32.7 KJ. mol−1. • Molecular docking analyses revealed the potency of this complex as antimicrobial and anticancer agent. Herein, unusual and rare coordination behavior of triethanolamine (H 3 tea) ligand in copper(II) carboxylate complex; [Cu(H 3 tea) 2 ](3,4-DMC) 2 ·2H 2 O; DMC = 3,4-dimethoxycinnamate, has been explored and structurally reported for the first time. Synthesis and crystallization of the complex has been achieved at ambient conditions using methanol-water (4:1 v/v) as a solvent mixture after very slow evaporation. Furthermore, the complex is characterized by elemental analyses, spectroscopic methods (UV–Visible, FT-IR) and structure elucidation has been carried out by single crystal X-ray structure analyses. X-ray structure determination of the complex revealed the presence of [Cu(H 3 tea) 2 ]2+ as a cation and two moieties of 3,4-dimethoxycinnamate as anions forming a second sphere coordination complex. Various weak (non-covalent) interactions such as C H∙∙∙O, and O H∙∙∙O impart an important role in the lattice stabilization of a second sphere coordination complex. Hirshfeld surface calculations clearly revealed the existence of interplay of non-covalent interactions in lattice stabilization. The theoretical calculation also suggested the total interaction energies in this complex, i.e. 32.6 kj.mol−1. In addition, molecular docking investigations of this complex clearly showed that there is substantial protein-ligand interaction with best binding scores of -7.2, -7.3, -7.9 kcal/mol against 4GKU, 3W4P, 5CGX and -5.8, -7.8 kcal/mol against 4HFZ, 1D5R proteins lesser than parent acid i.e. 3,4-dimethoxycinnamic acid indicating the potential of this complex; [Cu(H 3 tea) 2 ](3,4-DMC) 2 ·2H 2 O as antibacterial and anticancer agent respectively. [Display omitted] [ABSTRACT FROM AUTHOR]

• The volcanic ash from the Cameroon volcanic line of Mount Cameroon volcano can be used as a potential economically sustainable adsorbent for removing hexavalent chromium pollutant from wastewater. • The oxidation state of Cr(VI) after being adsorbed by the volcanic ash has changed into the trivalent chromium oxidation state. This suggests that the most components in the volcanic ash material are chromium compounds in the oxidation state (III). • Chromium adsorbed by volcanic ash sample is mainly composed of Cr 2 O 3 , FeCr 2 O 4 and Na 2 Cr 2 O 7. • The chromium sorption occurred mainly by ion-exchange implying the chemical reduction of Cr(VI) into Cr(III). • In the chromium adsorbed by volcanic ash sample, the first and second shells are coordinated with oxygen and chromium atoms respectively. X-ray absorption spectroscopy (XAS) was used to characterize the volcanic ash (VA) materials as a low-cost and natural environmental adsorbent for the sorption of Cr (VI). The batch adsorption method was employed to synthesize the sample of chromium (VI) sorbed by VA. The results showed that the Cr-VA material is in the chromium oxidation state (III) and can be described as a composition of Cr 2 O 3 (47.9%), FeCr 2 O 4 (45.2%), and Na 2 Cr 2 O 7 (6.9%). The promotion of the 1s Cr core electron implies the electronic transitions 1s to 3d(t 2g) and 1s to 3d(e g). The first and second shells in the Cr-VA material were coordinated with the oxygen and chromium atoms in a distorted geometrical arrangement. The adsorption mechanism was associated with the chemical reduction of Cr (VI) to Cr (III) via an ion-exchange process. The XAS technique significantly contributes to the characterization of environmental VA, which can be proposed as an economical and alternative adsorbent for the sorption of Cr from contaminated wastewater. [ABSTRACT FROM AUTHOR]

Interaction between Human Serum Albumine (HSA) and six related uranyl complexes of alkyl substituted (methyl, ethyl, allyl, butyl, pentyl and benzyl) isothiosemicarbazone with general formula [UO 2 L(sovent)] are examined experimentally and theoretically. In order to determine the effects of changing the length of alkyl groups and their consequent differences in hydrophobicity in HSA interaction, UV–Vis, fluorescence and circular dichroism spectroscopies are utilized as probes. The results show that the complexes quench the fluorescence emission of HSA significantly and induce unfolding of the polypeptide of HSA through converting part of the α -helical content to β -structures and random coil. Docking results obtained from Autodock Vina software indicates that the complexes enter the cleft between three domains of HSA during their interaction. Experimental and theoretical data show that hydrophobic forces play an important role in the interaction of the complexes with HSA. It also appears that some hydrogen bonds between some residues of polypeptide with the complexes could be formed. Finally, it becomes clarified that changing alkyl groups does not represent significant alteration in the interaction of uranyl complexes with HSA and the other structural parameters of complexes have more decisive role in HSA-interaction. Image 1 • The complexes quench fluorescence emission of HSA significantly. • CD studies reveal that complexes induce unfolding of HSA during their interaction. • Docking studies show that complexes enter the cleft between three domains of HSA. • Spectroscopic and computational data show that R groups do not have important role in the binding process. [ABSTRACT FROM AUTHOR]

A series of Pd(II) complexes (1a-e) were successfully synthesized by reaction of N -substituted 5-nitrobenzimidazole with [PdCl 2 (CNCH 3) 2 ] in toluene under argon reflux condition. Their catalytic activity in the Suzuki-Miyaura and Mizoroki-Heck coupling reactions were investigated. All these complexes were characterized by elemental analysis, 1H NMR, 13C NMR and IR spectroscopy. The catalytic activities of N -substituted 5-nitrobenzimidazole palladium (II) complexes were screened in Mizoroki-Heck and Suzuki-Miyaura coupling reactions. The reactions were optimized for the most suitable temperature, solvent and base system. The Pd(II) complexes exhibited good catalytic activity at the Mizoroki-Heck reaction. Additionally, the Suzuki-Miyaura showed relatively excellent activity at the coupling reaction. • Novel Pd(II) complexes synthesized and characterized. • The catalytic activities of newly synthesized Pd(II) complexes in the Suzuki-Miyaura and Mizoroki-Heck coupling reactions were investigated. • The synthesized Pd(II) complexes (1a-e) were found to exhibit good activity in Suzuki-Miyaura and Mizoroki-Heck C C coupling reactions. [ABSTRACT FROM AUTHOR]

Abstract The nucleophilic replacement reactions of one equimolar amount of the cis- and trans-bisferrocenyldispirocyclotriphosphazenes (1 and 2) with the one equimolar amount of the potassium salt of 4-hydroxy-3-methoxybenzaldehyde (potassium vanillinate) produce mono-vanillinato phosphazenes (3 and 4). When these reactions were carried out with the one equimolar amount of 1 and 2 , and two equimolar amounts of potassium vanillinate gave bis-vanillinato ferrocenylphosphazenes (5 and 6). The structures of the new phosphazenes were characterized by FTIR, MS, 1H, 13C and 31P NMR spectral data. The solid-state structures of 3 , 4 , 5 and 6 were clarified by single crystal X-ray diffraction techniques. All the phosphazenes have stereogenic phosphorus atoms. Compound 3 has a pseudo asymmetric center. The absolute configurations of all the compounds were examined using X-ray crystallography. The chiral properties of 3 and 4 were also investigated by 31P NMR spectroscopy upon the addition of the chiral solvating agent (S)-(+)-2,2,2-trifluoro-1-(9′-anthryl)ethanol, CSA. Graphical abstract The syntheses, spectroscopic and crystallographic characterizations of the mono-and bis-vanillinato-substituted cis- and trans-dispirocycloferrocenylphosphazenes were carried out. The crystal structures and absolute configurations of all the new compounds were determined by X-ray crystallography. The chiral properties of mono-vanillinato-cis- and trans-phosphazenes were also assigned using 31P NMR spectroscopy upon the addition of CSA. Image 1 Highlights • Vanillinato cis- and trans-dispiroferrocenylcyclotriphosphazenes were obtained. • Molecular and crystal structures of the new phosphazenes were determined. • The absolute configurations of the compounds are determined by crystallographic data. • Chirality of the compounds was interpreted using 31P NMR upon the addition of CSA. [ABSTRACT FROM AUTHOR]

Abstract A novel charge transfer complex including hydrogen bonding between the e-donor (H-acceptor) 3-amino-1,5-dimethylpyrazole (3-ADMP) with the e-acceptor (H-donor) chloranilic acid (CLA) has been synthesized and characterized experimentally and theoretically. The experimental work was carried out in different solvents including chloroform (CHL), ethanol (EtOH), methanol (MeOH) and acetonitrile (AN). The solution characterizations included the determining of the molecular composition of the formed CT complex where it recorded 1:1 (donor:acceptor) in all solvent. Also, estimating its formation constant by Benesie-Hildebrand equation where it recorded high values in all solvents, suggesting its high stability. Thermodynamic and some spectroscopic physical parameters were introduced and interpreted where they confirmed the presence of charge transfer besides hydrogen bonding in the formed complex. The solid complex was prepared and characterized by elemental analysis, infrared and NMR (1H and 13C) spectroscopies, the complex was formed in 1:1 ratio, with good evidences for existing both charge transfer and hydrogen bonding in its molecular structure. Density functional theory B3LYP-DFT at the basis set 6-31G (d,p) has been running out in gas phase and solution using chloroform and acetonitrile as solvents to compliment the measured results. The complex optimized structure included two hydrogen bonds between OH and C O of chloranilic acid with the adjacent ring nitrogen and amino group of pyrazole ring. The optimization energy, complexation energy, geometrical parameters, Mullikan atomic charges as well as molecular electrostatic potential maps (MEP) were calculated and interpreted; they consisted with the experimental results where the complex stability is attributed to the presence of H-bond beside e-transfer. The electronic spectra were computed using TD-DFT through adding polarizable continuum solvation method PCM, PCM-TD-DFT to compare with the experimental results. It has been found that, the measured and computed λ max are coming close to each other. The allowed singlet transitions are located and their HOMO and LUMO contributions are presented. The pictures of the frontier HOMO and LUMO molecular orbitals, participating in the first six singlet transitions were presented. A good consistency between experimental and DFT computations has been found. Graphical abstract Image 1 Highlights • New CT complex 3-ADMP-CLA has been synthesized and studied. • The complex was studied experimentally and theoretically. • The complex was formed in 1:1 molecular composition. • The complex stability is attributed to presence of two hydrogen bonds. • DFT and TD-DFT methods are strongly support the experimental results. [ABSTRACT FROM AUTHOR]

Abstract Two-step hydrothermal method was used to prepare undoped and boron-doped one-dimensional titanium dioxide (TiO 2) nanotubes. Structural properties, thermal stability and microstructural features of the fabricated undoped titanium dioxide nanotubes (TNTs) and boron-doped titanium dioxide nanotubes (BTNTs) were characterized by X–ray diffraction, Raman, Fourier–transform infrared spectroscopy, nitrogen adsorption-desorption isotherms, scanning and transmission electron microscopy techniques. The photocatalytic activity of the fabricated nanotubes was evaluated by using methylene blue degradation. Boron addition to the titanium dioxide nanotubes up to 5% increased the photocatalytic methylene blue degradation efficiency. The achieved highest degradation efficiency was 81% and it was determined that higher (>5%) boron doped into the titanium dioxide nanotubes resulted in a decreased degradation efficiency. Graphical abstract Image 1090615 Highlights • The boron doped TNTs were synthesized and characterized. • Higher photocatalytic degradation efficiency of boron doped TNTs than undoped TNTs. • Photocatalytic degradation of methylene blue was decreased by boron content increasing. [ABSTRACT FROM AUTHOR]

Abstract Azepines derived molecules are of great interest because of their multi-drug like properties and thus advantageous in biomedical field. Herein, a novel route is described for the synthesis of an azepine-based molecule, 10,11-Dibromo-10,11-dihydro- 5H-dibenzo[b,f]azepine-5-carbonyl chloride (DACC) by using dibutyltin dilaurate (DBTDL) as catalyst. The structure of DACC was elucidated by using FT-IR, NMR, and mass spectroscopic techniques. Several density functionals were considered for the study of the molecular properties of the synthesized compound. The global and local reactivity descriptors were estimated by using Conceptual Density Functional Theory (CDFT). The active sites suitable for the nucleophilic and electrophilic attacks were selected by linking them with the Fukui indices, Parr functions and condensed Dual Descriptor Δ f(r). Finally, the bioactivity scores for the studied molecule were predicted through different methodologies. Graphical abstract Image 1 Highlights • Synthesis of 10,11-Dibromo-10,11-dihydro-5H-dibenzo[b,f]azepine-5-carbonyl chloride. • HOMO-LUMO energy values are used in predicting global reactivity descriptors. • The electrophilic and nucleophilic Fukui functions were determined. • Title molecule being more bioactive towards Kinase Inhibitor than with other enzymes. [ABSTRACT FROM AUTHOR]

Abstract A series of vital complexes of [Se (Ln) (Cl) x ]· y Cl (where n = L1, L2, L3 and L4; x = 1, 2, or 3 and y = 1, 2, or 3) and [Ru (Ln) (Cl) x (H 2 O) y ] z Cl (where x = 2 or 3; y = 0,1 or 2 and z = 0 or 1) have been synthesized from the chemical reactions between ruthenium (III) or selenium (IV) salts and tri-substituted s-triazine derivatives (L 1 = N2-(4-chlorophenyl)-N4,N6-di (pyrimidin-2-yl)-1,3,5-triazine-2,4,6-triamine; L 2 = N2-(4-chlorophenyl)-N4- (pyrimidin-2-yl)- N6- (thiazol-2-yl)-1,3,5-triazine-2,4,6-triamine; L 3 = 6-chloro-N2-(pyrimidin-2-yl)-N4-(1H-1,2,4-triazol-3-yl)-1,3,5-triazine-2,4-diamine and L 4 = 6-chloro-N2-(4-chlorophenyl)-N4-(pyrimidin-2-yl)-1,3,5-triazine-2,4-diamine). The structural was investigated using of elemental analyses, molar conductance, IR, UV–Vis, magnetic susceptibility, 1H, 13C NMR spectra and thermal analyses. The surface morphology behaviors of selenium (IV) and ruthenium (III) complexes were studied based on scanning and transmittance electron microscopes. The crystalline nature of s-triazine complexes have been investigated using X-ray powder diffraction spectra. Spectral results were concluded that the ligand acts as a neutral bidentate for (L 1 and L 4 ) and tridentate for (L 2 and L 3 ), and coordinates through the nitrogen atom of triazine ring and nitrogen atoms of (pyrimidine, thiazole, and triazole) rings towards metal ion. The cytotoxic IC 50 results of the free L n ligands and its selenium (IV) complexes in vitro against the human colon and lung cancer cell lines introduced a promising efficiency. Graphical abstract Structures of new Ru(III) and Se(IV) triazine complexes. Image 1 Highlights • Triazine complexes of Se(IV) and Ru(III) ions have been synthesized. • Structural, spectroscopic and thermal analyses were discussed. • The crystalline nature of s-triazine complexes have investigated. • Se(IV) and Ru(III) complexes display square and octahedral geometries. • Cytotoxic test were scanned in vitro against colon and lung cancer cell lines. [ABSTRACT FROM AUTHOR]

Abstract A synthesized Schiff base, (E)-4-nitro-2-[(o -tolylimino)methyl]phenol (L), was prepared and characterized by FT-IR, single crystal X-Ray diffraction, NMR chemical shift and UV–Vis. spectroscopic techniques. Theoretical calculations of L were performed by using density functional theory (DFT) calculations with the B3LYP/6-311++G (d,p) level in the ground state. The obtained calculation geometry was found to be in well consistent with the experimental geometry. X-ray diffraction investigation shows that the L crystallized in phenol-imine form with O H⋯N intramolecular hydrogen bond. X-ray diffraction and Hirshfeld surface analysis were done to examine the contribution of intermolecular contacts in crystal packing of L. Frontier molecular orbitals, electronic absorption wavelengths and non-linear optical features of the L were investigated with molecular modeling methods. It worthy of note that, the radical scavenging activities of L were examined by using ABTS•+, DMPD•+ and DPPH• assays. According to acquired results, L shows effective DPPH• (SC 50 10.99 ± 0.12 μg/mL), DMPD•+ (SC 50 11.51 ± 0.16 μg/mL), and ABTS•+ (SC 50 8.55 ± 0.17 μg/mL) scavenging activities compared with standard antioxidant compounds such as Trolox (TRO), rutin (RUT) and butylated hydroxy anisole (BHA). Molecular docking study was carried out to predict the potency of inhibition of L against mitochondrial Ubiquinol-Cytochrome C Reductase binding (UQCRB) protein. The molecular docking results showed that the L exhibited a good activity with −7.80 kcaL/mol value of binding affinity energy. Graphical abstract Image Highlights • (E)-4-nitro-2-[(o -tolylimino)methyl]phenol was prepared and characterized. • Molecular geometry and theoretical spectroscopy were determined by DFT method. • Molecular docking properties of the compound were investigated. • Antioxidant properties were determined by using different tests. [ABSTRACT FROM AUTHOR]

Abstract The structure and thermal and photochemical decomposition of the synthetic precursor 5-chloro-3-trifluoromethyl-1,2,4-thiadiazole (1) have been investigated for the first time by mid-infrared, Raman, ultraviolet and He I photoelectron spectroscopy. Spectroscopies, supported by quantum-chemical calculations using the B3LYP and SAC-CI methods, provided a detailed investigation into the vibrational and electronic character of the molecule. Thermal stability and photochemical decomposition of 1 have been studied in the gas phase and solid matrix, respectively. Flash vacuum thermolysis of the molecule produced fast quantitatively CF 3 CN, ClCN, and sulfur. However, UV irradiation of 1 in solid argon matrix at selected wavelengths of 213, 228, 240, and 250 nm resulted in a retro-cycloaddition reaction leading to the formation of a novel nitrile sulfide, CF 3 CNS (2), and ClCN. The structure of 2 was computed at the B3LYP and CCSD(T)/aug-cc-pVTZ levels, and its IR identification was supported by quantum chemical calculations. Graphical abstract Image 1 Highlights • 5-Chloro-3-trifluoromethyl-1,2,4-thiadiazole (1) was studied by spectroscopy. • Thermal decomposition of 1 was studied in the gas-phase. • Photochemical decomposition of 1 was investigated in solid argon matrix. • Trifluoroacetonitrile N -sulfide, CF 3 CNS (2), was generated and identified. • Structure of 1 and 2 were computed using quantum-chemical calculations. [ABSTRACT FROM AUTHOR]

Abstract In this report the thirteen new compounds including five new heterocyclic ligands and eight complexes with Cu(II), Zn(II) and Ni(II) ions are presented. The investigation of subsequent amide derivatives of picolinic and isonicotinic acid was performed to compare the coordination affinity for this carboxamide series. Moreover the magnetic properties of the obtained complexes were studied and revealed to be in good correspondence with the last achieved results. All synthesized ligands were characterized in detail with the use of 1H, 13C, COSY 2D, HSQC, HMBC NMR spectroscopy and TG-DTA analysis. Obtained compounds were investigated via FT-IR, excitation and emission spectra and elemental analysis. In addition, for the selected compounds the crystal structures were determined by X-Ray single crystal analysis. Graphical abstract Image 1 Highlights • Five new heterocyclic ligands and eight complexes were obtained. • A comparison of coordination affinity for carboxamide series was performed. • Complexes with Cu(II) and Ni(II) ions presented revealed magnetic properties. • Complex with Zn(II) revealed luminescent properties. [ABSTRACT FROM AUTHOR]

Abstract Synthesis of azepine-based compounds are of highly interest due to their vast applications in medicinal filed. In this work, is described the synthesis of a azepine-based derivative, 11-methoxy-6,6a-dihydro-5H-dibenzo[b,e]azepine (MDDA) by new route using dibutyltin dilaurate (DBTDL) as catalyst. The structural elucidation of MDDA was done by FT-IR, 1H NMR, and mass spectrometry techniques. Also is presented the experimental and theoretical DFT study of the vibrational, structural and quantum properties of MDDA using B3LYP exchange-correlation functional with 6-311G (2d, p) basis set. The theoretical DFT geometry optimization data was compared with the X-ray data in the associated literature promoting a good comprehension of the structural arrangement. In complementation, mapped molecular electrostatic potential surface (MEPS), HOMO-LUMO orbitals and NBO energy calculations were also performed using the same calculation approach. The calculated UV spectrum is in good agreement with the experimental one, making the bands assignments possible. The comparative IR studies clearly confirmed the intermolecular hydrogen bonds of the proposed dimeric form for MDDA and also showed several characteristic vibrations within the molecular structure. Graphical abstract Image 1 Highlights • Synthesis of 11-methoxy-6,6a-dihydro-5H-dibenzo[b,e]azepine by new synthetic route. • The DFT and TD-DFT calculations, and molecular dynamics have been assessed. • The small hardness value (η) (1.79 eV) reflects high polarizability. • Molecule has definite poles with a non-uniform distribution of electron density. [ABSTRACT FROM AUTHOR]

Abstract The new series of divalent metal complexes [M(ox)(thy) 2 ]; M = Cd2+, Ni2+, Mn2+, Fe2+, Cu2+ and Zn2+, with mixed ligands oxalato (ox) and theophylline (thy) were prepared and characterized by molar conductance, FT-IR, UV–visible, 1H and 13C NMR and X-ray structure analysis. The crystal structure including the positions of the Zn (II) complex was determined by powder diffraction analysis using the FOX program. In the structure of zinc complex, the zinc (II) cations are octahedrally coordinated by two terminals N-bonding for theophylline ligand and by the O atoms of two oxalato bidentate ligand, resulting in discrete and slightly distorted octahedral complex. This complex was crystallized in the monoclinic system (C1 2/c1) space group and the unit cell parameters are a = 11.8364(1)Å, b = 4.5200(1)Å, c = 9.9942(1)Å with β (°) = 126.4770(2)°. The antimicrobial activity of the complexes was studied and the results of their tests show that the metal (II) complexes are more effective against several of bacterial and fungal strains. Graphical abstract Image Highlights • Six new complexes of general formula:[M (ox)(thy) 2 ] were synthesized. • The characterization of the synthesized complexes was investigated. • The octahedral structure of the obtained complexes was checked. • The antibacterial activity of the complexes was tested. [ABSTRACT FROM AUTHOR]

Abstract A benzoxazole derivative, 2-(p -methylphenyl)-5-(2-(4-ethylpiperazine-1-yl)acetamido) benzoxazole (PMPEPAB) has been synthesized and investigated for its spectroscopic properties within the framework of density functional theory (DFT) calculations and molecular dynamics (MD) simulations. Potential energy distribution analysis was employed in order to assign and compare computationally and experimentally obtained wavenumbers. It was identified that the title compound exhibits antibacterial activity against Gram-positive, Gram-negative bacteria and their drug-resistant isolates and a fungus; Candida albicans. TD-DFT calculations have been used in order to understand charge transfer within PMPEPAB. Natural bond orbital analysis has been carried out to investigate stability of the molecule arising from charge delocalization and hyper-conjugative interactions. Local reactivity properties have been assessed using the MEP and ALIE surfaces and Fukui functions. Stability in water and sensitivity towards hydrolysis has been investigated by MD simulations and calculations of radial distribution functions, while sensitivity towards autoxidation mechanism has been studied by DFT calculations of bond dissociation energies for hydrogen abstraction. Drug likeness parameters are very competitive, while the binding affinity of the title compound with immunoglobulin tandem protein is −6.4 kcal/mol, indicating that title molecule is a candidate to be active component of a new drug for muscular dystrophy. Graphical abstract Image 1 Highlights • Novel benzoxazole derivative was characterized by IR and Raman spectroscopy. • Study of antimicrobial activity indicates potential for practical applications of PMPEPAB. • DFT calculations revealed the most important reactive centers. • MD simulations were used in order to investigate reactivity with water molecules. • Docking study revealed significant binding properties against 2J8O protein. [ABSTRACT FROM AUTHOR]

Abstract In this study, a new proton transfer complex between albendazole drug (ABZ), methyl [5-(propylthio)-1H-benzoimidazole-2-yl]carbamate and picric acid (PA) has been synthesized and characterized in chloroform and solid state by different physicochemical methods. In chloroform, the proton transfer complex exhibited an absorption maxima at 409 nm. In addition, the complex was formed in a 1:1 molecular composition. The formation constant, spectroscopic physical parameters and enthalpy of formation confirmed that, the formed complex has high stability. The solid-state complex was also found in a 1:1 stoichiometric ratio from elemental analysis and was isolated as yellow crystals. Changes in vibrational mode wavenumbers and chemical shifts in infrared and 1H NMR spectra were found in comparison with the reactants, confirming the complex formation. Furthermore, TG/DTA analysis provided information about changes in material properties as a function of temperature. Density functional theory (DFT) at B3LYP/6-31G (d,p) level of the theory was employed to support the experimental results. The optimized structures of reactants and the new complex, their geometrical parameters, reactivity parameters, molecular electrostatic potential maps (MEP) and natural atomic charges from natural bond orbital (NBO) analysis were calculated. It has been concluded from the investigated computational analysis that the presence of many hydrogen bonds in the formed complex beside charge transfer interaction are certainly responsible for its high stability. Time-dependent functional theory (TD-DFT) at the same was applied to explain the origin of the recorded electronic transition in chloroform. A good consistency was found between experimental and theoretical results. Graphical abstract Image 1 Highlights • New proton transfer complex ABZ-PA has been synthesized and studied. • Different physicochemical methods were applied to study the complex. • The complex was formed in 1:1 molecular composition. • The complex stability is attributed to hydrogen bonds and charge transfer. • DFT and TD-DFT methods are strongly support the experimental results. [ABSTRACT FROM AUTHOR]

Abstract Five new mixed ligand metal complexes were synthesized by the reaction of Zn(II), Zr(IV), Ce(III), Th(IV) and U(VI) with ofloxacin (HOfl) and 2,2′-bipyridine (Bipy) in presence of NaOH with 1:1:1:1 M ratio. The chelation possibility of the HOfl and Bipy towards metal ions has been proposed in the light of elemental analysis, molar conductance, spectral (mass, IR, UV–Vis. and 1H NMR), magnetic and thermal studies. Infrared spectra suggest that ligands interact with metal ions as bidentate. Electronic and magnetic data proposed the octahedral structure for all complexes. The experimental studies were complemented by quantum chemical calculation. DFT calculations were carried out and ΔE for compounds in LUMO and HOMO was evaluated and indicated that the U(VI) complex with small energy gap value ΔE (0.168eV), is more reactive than all complexes. The antimicrobial activity of the complexes against various microorganisms was tested and the in vitro anticancer activity against breast (MFC7) and Colon (HCT-116) cell lines was also screened. Graphical abstract A new series of Zn(II), Zr(IV), Ce(III), Th(IV) and U(VI) metal complexes derived from ofloxacin and 2,2′-bipyridine have been synthesized and characterized. The chemical formulas, structures, antimicrobial and antitumor behavior as well as DFT were investigated. Image 1 Highlights • Five new complexes of ofloxacin and 2,2′-bipyridine were prepared and characterized. • The antimicrobial activity and in vitro cytotoxicity of ligands and complexes were evaluated. • The structure of all complexes was investigated using DFT and the nature of HOMO and LUMO were theoretically studied. [ABSTRACT FROM AUTHOR]

Abstract The synthesis and characterization of new functionalized bipyrazolic compounds namely 1,6-Bis(3′-ethoxycarbonyl-5′-methyl-l '-pyrazolyl) hexane (2), 1,6-Bis(3′-hydroxymethyl-5′-methyl-l '-pyrazolyl) hexane (3) and 1,6- Bis(3′-carboxyl-5′-methyl-l '-pyrazolyl) hexane (4) were reported. The antibacterial activity against two Gram positive and two Gram negative bacteria was also investigated. Quantum calculations using DFT method have been performed to determine the structure activity relationship (SAR). The molecular electrostatic potential surface (MEPS) evidenced the favorable effect of the presence of an electrophilic site in enhancing the antibacterial activity of such compounds. Graphical abstract Image 1 Highlights • New functionalized bipyrazolic compounds were synthesized and characterized. • IR and UV–Visible analysis of these compounds was performed. • Antibacterial activities of these compounds were evaluated by MIC measurement. • Quantum parameters of these compounds were determined by DFT method. • MEPS supported by IR spectroscopy was used to explain the antibacterial activity. [ABSTRACT FROM AUTHOR]

Abstract In this study, synthesis, characterization and anticancer properties of four cadmium(II) complexes of a new asymmetrical bidentate Schiff base ligand (abbreviated as L) with a CdLX 2 (X = Cl−, Br−, I− and SCN−) general formula are reported. The ligand and its complexes were characterized by elemental analysis, molar conductance, UV–Vis, FT-IR, 1H NMR and 13C NMR spectra. Coordination of the ligand was confirmed by consistent changes in FT-IR and NMR spectra when compared with the spectra of free ligand. Redox properties of ligand and complexes were investigated by the electrochemical method, cyclic voltammetry. Also, changes in the cathodic and anodic peaks potentials of complexes regarding free ligand, confirm synthesis of complexes. All complexes correspond to Cd(II)/Cd(0) system show one pair anodic and cathodic peaks. The density function theory calculations are used to investigate the electronic structures of the ligand and its complexes. In vitro anticancer activity of ligand and complexes was studied on cancer cells lines HT29 and A549. Obtained data confirmed the potent cytotoxic activity in the chloro and bromo substituted Cd(II) complexes when compared with free ligand, control sample and other Cd(II) compounds. The IC50 values for ligand and complexes were approximately less than 0.1 mg mL−1. Graphical abstract Synopsis: Four Schiff-base metal complexes were synthesized from Cd(II) with asymmetric N ,N′-bidentate Schiff-base ligand derived from trans -cinnamaldehyde condensation. Free ligand and complexes are characterized and cytotoxicity activity of them against HT29 and A549 cancer cell lines were investigated. Image 1 Highlights • Schiff base complexes of Cd(II) were synthesized and characterized. • All complexes have distorted tetrahedral structure. • All complexes exhibited preferential cytotoxicity toward HT29 and A549. • Anticancer activity of CdLBr 2 and CdLCl 2 is higher than free ligand. • Anticancer activity of CdLI 2 and CdL(SCN) 2 is lower than free ligand. [ABSTRACT FROM AUTHOR]

Abstract In the present work, firstly a novel monoxime (1) and unsymmetric dioxime ligand (LH 2) (2) derived from 4-(4-hydroxyphenyl)-2-butanone as ketone was prepared under optimum conditions. Then, the cobaloxime complexes [(LH) 2 ClCoB] (B = neutral base: 4-DAP = 4-(dimethylamino)pyridine, 4-HP = 4-hydroxypyridine, 4-CP = 4-chloropyridine, 4-MP = 4-methylpyridine, 4-EP = 4-ethylpyridine, 4-TBP = 4- tert -butylpyridine and P = pyridine) (3–9) with respect to varied axial groups were synthesized in a two-necked round-bottom reaction flask by direct contact of dioxime ligand (2) , and different neutral base without special requirement of any additional chemical process. The prepared dioxime ligand (2) and its cobaloxime complexes (3–9) were characterized by means of NMR, FT-IR, UV–Vis and LC-MS spectroscopy, melting point and magnetic susceptibility measurements as well as elemental analysis. It is noteworthy that the coordination chemistry of this cobaloxime complexes is versatile, which is closely related to the nature of the unsymmetric dioxime ligand (2) derived from 4-(4-hydroxyphenyl)-2-butanone, as indicated by the results of the corresponding spectroscopic studies. Also, the spectroscopic results demonstrated that the proposed cobaloxime complexes are a six-coordinated species and octahedral geometry. Graphical abstract Image 1 Highlights • The different cobaloximes were prepared and fully characterized. • The various spectroscopic methods were used for characterization. • The cobaloxime complexes are a six-coordinated species and octahedral geometry. [ABSTRACT FROM AUTHOR]

Abstract Pyrene and its OH, NH 2 , and CN substituted derivatives were investigated experimentally by using UV/Vis absorption spectroscopy, steady state and time-resolved fluorescence spectroscopy in different polarity solvents. The computational part includes investigation of Pyrene and derivatives in excited S 1 state in gas phase and in solution. Calculations were carried out with density functional theory (DFT) and time-dependent density functional theory (TDDFT) at B3LYP/6-311++G(d,p) level. Both ground and excited state geometries were fully optimized in gas phase and in solution. Solution calculations were carried out with Polarizable Continuum Model (PCM). Current results indicate that solvent polarity did not affect Py and its derivatives except PyNH 2. Solvent has minor effects on PyCN and PyOH. Although PyNH 2 has he smallest HOMO-LUMO energy gap, it is not the best candidate due to its shortest fluorescence lifetime. On the other hand, PyOH and PyCN have longer lifetimes. Therefore, it is concluded that investigated molecules are appropriate candidates for photosensitive applications in the order of PyNH 2

Abstract The cis - (5 and 6) and trans -dispiroferrocenylphosphazenes (7 and 8) containing ferrocenyl pendant arms were synthesized from the reactions of hexachlorocyclotriphosphazene, N 3 P 3 Cl 6 , with two equimolar amounts of the sodium salts of the ligands; [2-(N-ferrocenylmethylamino)-1-ethanoxide (1) and 3-(N-ferrocenylmethylamino)-1-propanoxide (2)]. The monospiroferrocenylcyclotriphosphazenes (3 and 4) were also isolated from the reaction mixtures as by-products. The characterizations of the new compounds (5 – 8) were elucidated using MS, FTIR and 1H, 13C and 31P NMR techniques. The molecular structure of 6 was established by X-ray crystallography. As expected, compounds 5 , 6 , 7 and 8 have two stereogenic P-atoms. The compounds 5 and 6 are likely to be in cis (meso) forms, whereas the compounds 7 and 8 are in trans (racemic) forms. Besides, the antimicrobial activities of the cyclotriphosphazenes against G(+) and G(−) bacteria and fungi were evaluated. The interactions of the compounds with pBR322 plasmid DNA were also investigated. Graphical abstract The syntheses, crystallographic and spectroscopic investigations, of the new cis - and trans -N/O-dispirocyclic ferrocenylphosphazenes were performed. The antibacterial and antifungal activities, and the interactions with the plasmid DNA of these compounds were also investigated. Image 1 Highlights • The new cis - and trans -N/O-dispirocycloferrocenylphosphazenes were prepared. • The cis - and trans isomers were separated using column chromatography. • The structures of these compounds were determined. • The new compounds were examined for antimicrobial activity. • The interactions between the phosphazenes and pBR322 plasmid DNA were investigated. [ABSTRACT FROM AUTHOR]

Abstract Di-2-thienyl ketone 2,4-dinitrophenyl hydrazone (dtkdnph), obtained from the acid-catalyzed condensation of di-2-thienyl ketone (dtk) with 2,4-dinitrophenylhydrazine, exhibits rich phyisco-chemical properties. X-ray structural analysis on a single crystal of dtkdnph grown from a dmso solution confirmed its identity, revealed non-coplanar thienyl rings, and a web of non-covalent interactions. Spectroscopic measurements in protophilic solvents, hydrogen bond acceptors, such as dmso or dmf, disclosed high sensitivity of dtkdnph to its surrounding, established an equilibrium between dtkdnph and dtkdnph.S (S = solvent) and showed substrates in concentrations as low as 1 × 10−9 M can be detected using protophilic solutions of dtkdnph. Variable temperature studies confirmed the facile inter-conversion between dtkdnph and dtkdnph.S and changes in enthalpy (ΔHø) of −11.77 ± 0.66, 13.55 ± 0.66 kJmol−1, entropy (ΔSø) of −37.21 ± 2.00 and 33.55 ± 2.00 JK−1mol−1 and free energy (ΔGø) of −0.68 and 3.5 kJmol−1 were calculated in dmf and dmso, respectively. Electrochemical measurements divulged solvent dependence, and electrochemical decomposition following the first electron transfer. Graphical abstract dtkdnph is highly sensitive to changes in its surrounding. Substrates in low concentrations can be detected and determined using protophilic solution of dtkdnph. Image 1 Highlights • X-ray structural analysis, elemental composition and spectroscopic measurements confirmed the authenticity of dtkdnph. • 1H-nmr and electronic spectral measurements exposed high sensitivity of dtkdnph to changes in its surroundings. • Substrates in concentrations as low as 1 × 10−9 M can be detected and determined using protophilic solutions of dtkdnph. • Electrochemical measurements revealed solvent dependence and decomposition following the first electron transfer. [ABSTRACT FROM AUTHOR]

Abstract In this work, a uranyl phosphonate [BTEA] 2 [(UO 2) 2 (1,3-pbpH 2) 2 F 2 ] (1) (1,3-pbp = 1,3-phenylenebis(phosphonic acid), BTEA = benzyltriethylammonium cation) has been synthesized hydrothermally and characterized by single crystal X-ray diffraction, showing one-dimensional chain structure of uranium phosphonate which is isolated by BTEA cations and achieve three-dimensional supramolecular architecture by non-covalent interactions. In addition, powder X-ray diffraction, thermal stability, UV absorption, temperature dependent fluorescence, Infrared, and Raman spectroscopies have been performed. Highlights • One-dimensional supramolecular uranyl phosphonate is synthesized hydrothermally. • Crystal structure and spectroscopies are studied, especially for luminescence. • The compound is a candidate for the application as luminescent thermometer. [ABSTRACT FROM AUTHOR]