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ABSTRACT A novel Schiff base (BSSMO) and its copper complex have been synthesized, and their structure was delineated using single crystal XRD studies. Computational techniques were used to design and evaluate BSSMO‐based luminophores, revealing a significant intramolecular hydrogen bond within the molecule. Understanding ESIPT is crucial for optimizing photophysical and luminophore properties of organic molecules, especially for advancing optoelectronic devices. The study also explored the mechanisms of GSIPT and ESIPT for these BSSMO‐based luminophores using transition state theory, charge distribution, molecular orbital analysis, and quantum theory of atoms in molecules. Results advocated that BSSMO‐L2 exhibits higher absorption compared with BSSMO‐L1 and the same trend is observed in emission spectral studies. However, the intensity of enol emissions in BSSMO‐L2 is lower than that of keto (BSSMO‐L3) emissions and the S1 (Keto form) emission of BSSMO‐L3 shows significantly larger values, making it attractive for optoelectronic devices. The findings offer valuable insights for the development of ESIPT emitters with distinct photophysical properties. The in silico antidiabetic study of BSSMO‐L2 explores the interaction with PPAR‐γ protein, revealing a moderate affinity and stable complex, enhancing its bio‐potential for future applications. The in vitro anticancer study of Cu‐BSSMO‐L2 complex shows a potential anticancer effect through mitochondrial and extrinsic death receptor mediated pathways. These insights contribute to the design of novel benzenesulfonamide‐based bioactive molecules. [ABSTRACT FROM AUTHOR]

In the present work, 2‐hydroxy‐1‐naphthaldhyde and 2‐hydrazino‐N‐phenyl‐2‐thioxo‐acetamide are combined to create a new Schiff base. The novel ligand and its six new binuclear complexes with Ni(II), Cu(II), Ag(I), Zn(II), Cd(II), and La(III) are characterized via spectroscopic and analytical techniques, such as ultraviolet‐visible (UV–vis), infrared (IR), 1H NMR, 13C NMR, mass spectra, powder X‐ray diffraction (XRD), and thermogravimetric (TG) analysis. The spectral analysis indicated that the novel Schiff base may coordinate with the two metal ions. Additionally, the results indicated a square planar geometry for NiL, CuL, and AgL complexes and an octahedral geometry for ZnL, CdL, and LaL complexes. In contrast to the Schiff base ligand, different complex crystallinities were displayed in the powder XRD patterns. Significant thermodynamic parameter values were computed using the Coats–Redfern method which revealed high thermal stabilities of the complexes in the TG analysis. In vitro antibacterial, DNA‐binding, and anti‐inflammatory techniques were used for the biological evaluation. Moreover, to visualize the anti‐inflammatory action of complexes employing the cyclooxygenase enzyme receptor (PDB ID: 6COX), in silico docking was used. The serial dilution method evaluated the new compounds' in vitro antibacterial efficacy against three bacterial and one fungal strain. The results showed that the novel complexes showed remarkable efficiency against the bacterial growth of gram (+ve) Staphylococcus aureus compared to the parent ligand and the control. On the other hand, the ZnL, CdL, and AgL complexes showed excellent bactericidal activity. The inhibition of protein denaturation followed the following sequence: Ibuprofen > ZnL ˃ NiL ˃ AgL ˃ CuL > CdL > LaL > H2L. UV–visible and gel electrophoresis methods were used to examine the metal complexes and their ligand's affinity for binding DNA. An intercalative binding mechanism was suggested by the findings. [ABSTRACT FROM AUTHOR]

By the condensation of 4-amino-5-R-2,4-dihydro-3H-1,2,4-triazole-3-thiones with anthracene-9- carbaldehyde, respective 4-[(anthracene-9′-ylmethylene)amine)]-5-R-2,4-dihydro-3H-1,2,4-triazole-3-thiones are prepared and structurally characterized by NMR, UV, IR spectroscopies, high-resolution mass spectrometry, and single crystal XRD. The effect of a substituent at position 5 in triazole moieties of azomethines obtained on their head-to-head or head-to-tail crystal packings is determined. [ABSTRACT FROM AUTHOR]

Mono- and binuclear Cu(I) complexes were isolated employing 2,1,3-benzoselenadiazole (BSeD) as the N-donor ligand, and triphenylphosphine or bis[(2-diphenylphosphino)phenyl] ether (DPEphos) as P-donors. Then, 77Se NMR was measured for the free ligand and the corresponding Cu(I) derivatives, and the related signal was downshifted by 12.86 ppm in the case of [Cu(BSeD)(PPh3)2(ClO4)], and around 15 ppm for the binuclear species. The structure of [Cu(BSeD)(PPh3)2(ClO4)] and [Cu2(μ2-BSeD)(DPEphos)2(ClO4)2] was confirmed by single-crystal X-ray diffraction. The geometry of the Cu(I) complexes was optimized through DFT calculations, and the nature of the Cu···O interaction was investigated through AIM analysis. The three Cu(I) complexes were characterized by intense absorption under 400 nm and, after being excited with blue irradiation, [Cu(BSeD)(PPh3)2(ClO4)] and [Cu2(μ2-BSeD)(PPh3)4(ClO4)2] exhibited weak red emissions centered at 700 nm. The lifetimes comprised between 121 and 159 μs support the involvement of triplet excited states in the emission process. The photoluminescent properties of [Cu(BSeD)(PPh3)2(ClO4)] were supported by TDDFT computations, and the emission was predicted at 710 nm and ascribed to a metal-to-ligand charge transfer (3MLCT) process, in agreement with the experimental data. [ABSTRACT FROM AUTHOR]

The new Schiff base ligand was designed from a condensation reaction of isatin with 5‐amino‐2‐hydroxy benzoic acid. Then, the metal complexes were prepared. The structures of the prepared compounds were framed from thermogravimetric analyses (TG–DTG), mass spectrometry, elemental analyses, 1H‐NMR, IR, electronic spectra, UV–vis, and conductivity measurements. Surface and size morphology have been studied by X‐ray powder diffraction and scanning electron microscope (SEM) analysis. The IR spectra suggested that the ligand acted as bidentate coordinated with metal ions through deprotonated carboxylate oxygen atom and oxygen of phenolic group. With the exception of the complexes of Cr (III), Fe (III), and Cd (II), which were non‐electrolytes, the molar conductivities demonstrated the electrolytic behavior of all the rest complexes. The X‐ray diffraction (XRD) analysis patterns for the Schiff base complexes indicated their crystalline nature except the Co (II) complex which had amorphous structure. The ligand and its metal complexes were screened for their antimicrobial activities against two G‐positive, two G‐negative bacteria and against Aspergillus fumigatus and Candida albicans fungi. Additionally, the compounds were evaluated against the MFC‐7 breast cancer cell line for their anticancer activity. The outcomes demonstrated their strong antitumor activity. [Fe(HL)Cl2(H2O)2]0.5H2O complex has the lowest IC50 value = 9 μg mL−1. Molecular modeling studies for the ligand and its Co (II) and Fe (III) complexes were accomplished from density functional theory (DFT) analysis. From molecular docking study, the electrophilic moieties in both complexes displayed good binding interactions with the CDK6, aminoglycoside phosphotransferase, and CYP51 targeted proteins. [ABSTRACT FROM AUTHOR]

Nickel(II) complexes of tridentate NNO donor aroylhydrazones, viz., di‐2‐pyridyl ketone‐4‐methoxybenzhydrazone monohydrate (DKMBH·H2O) and 2‐acetylpyrazine‐4‐methoxybenzhydrazone monohydrate (APMBH·H2O), were synthesized and characterized using various methods, including spectral techniques (Fourier transform infrared [FT‐IR], UV–vis) and analytical methods (elemental and X‐ray diffraction [XRD] analysis). Single‐crystal XRD was used to elucidate the crystal structures of nickel(II) complexes 1 and 2. The XRD analysis revealed that the respective ligands coordinated to the Ni(II) center through the deprotonated iminolate form in complex 1 and the neutral amido form in complex 2, resulting in distorted octahedral geometries. The ground state electronic configurations of the complexes were studied using the B3LYP/UB3LYP levels of DFT. Using absorption spectral titration methods, the interactions of complexes with CT‐DNA and bovine serum albumin (BSA) protein were examined. The observed data demonstrate that the complexes adopt an intercalative binding mode to bind to CT‐DNA and BSA protein. Additionally, the antioxidant activity of the nickel(II) complexes and their ligands was determined using 1,1‐diphenyl‐2‐picrylhydrazyl (DPPH). Complex 2 demonstrated the highest radical scavenging activity of the compounds studied (IC50 = 3.81 mM). Furthermore, molecular docking studies were performed to understand how the complexes can interact with the SARS‐CoV‐2 main protease. The results revealed that complex 2 had the highest docking score (−8.18 kcal/mol) when compared with the other complexes under study. Aside from their biological properties, the nickel complexes heterogenized on functionalized SBA‐15 showed promising catalytic activity, achieving 98% yield in the reduction of nitrobenzene, forming exclusively aniline as the end product. [ABSTRACT FROM AUTHOR]

Aggregation-induced emitters or AIEgens are generally signified by their stronger photoluminescence in aggregation than in the solution state. Due to high emission efficiency in aggregate and solid states and good processability, organic AIEgens drew attention to the development of advanced luminescent materials. However, as mesogenic materials self-assemble to a different molecular arrangement in different phases, achieving liquid crystallinity and AIE properties in the same molecule would provide a valuable tool to develop solvent-independent AIEgenic materials. With this goal, the present work reports the synthesis of new organic thermotropic liquid crystalline compounds exhibiting aggregation-induced emission (AIE). The synthesized compounds exhibit strong green luminescence in a solid state which sharply quenches upon entering smectic mesophase by heating. This is in addition to the exhibition of dispersion medium (solvent)-dependent emission, thus providing a dual mode of AIE. The mesogenic property of the synthesized compounds was studied by XRD, POM, and DSC. The AIE was studied by fluorescence spectroscopy and variable temperature fluorescence microscopy. A DFT study was carried out to gain an insight into the AIEgenic behavior of the material. [ABSTRACT FROM AUTHOR]

The functionalization of nanoparticles with 2D nanosheets is an effective approach to enhance their functional properties for pollutant removal. This research outlines the synthesis of a 2D-delaminated molybdenum carbide (MXene) chitosan nanocomposite (2D-d-Mo2CTx-Cs NC) with bacterial control and photocatalytic properties for dye adsorption. The nanocomposite includes Tx-surface terminating groups O, OH, and F. In this investigation, the composite was synthesized using the etching method and its formation was confirmed through UV spectra at 288 nm. It was characterized through FTIR, XRD, Particle size, Zetapotential, FESEM, HRTEM, EDAX, and XPS analyses. FTIR spectral analysis of NC suggests that amines are formed through a Schiff base reaction between glutaraldehyde and Cs, or through the interaction of terminal aldehydes and carbonyl groups. The XRD analysis confirmed the crystalline structure of the composite. FESEM images revealed irregularly structured nanosheets (NSs) material in the prepared 2D-d-Mo2CTx-Cs NC samples. HRTEM images revealed 2D-d-Mo2CTx NSs impregnated onto Cs with an average size of 50 nm, as confirmed by a particle size analyzer, with a zeta potential value of – 15 mV. Additionally, Mo, C, N, and O are the most significant elements present in the NC, as confirmed by EDAX and XPS analyses. Further, biocompatibility testing of 2D-d-Mo2CTx-Cs NC yielded positive results. Moreover, under sunlight, the composites effectively adsorbed methylene blue with a 90% adsorption capacity, as confirmed by kinetic studies. Furthermore, the synergistic effect of Cs and d-Mo2CTx NSs resulted in significant antibacterial (50–200 µl of 1 mg/ml) and antibiofilm activity (100 µl of 1 mg/ml) against pathogenic bacteria. Furthermore, this study represents the first report on the use of 2D-d-Mo2CTx-Cs NC for daylight-influenced photocatalytic applications with a bacteria-controlling effect. [ABSTRACT FROM AUTHOR]

Acid–base M2+MgAlO and M2+AlO mixed oxides (where M2+ = Mg, Cu, Co, Zn, and Ni) were obtained by thermal decomposition of the corresponding layered double hydroxide (LDH) precursors and used as catalysts for cyclohexanol and benzaldehyde condensation under solvent-free conditions. The catalysts were characterized by X-ray diffraction (XRD), X-ray fluorescence (XRF), scanning electron microscopy (SEM), and temperature-programmed desorption of CO2 (TPD-CO2). Gas chromatography–mass spectroscopy (GC/MS) was used for the identification and quantification of the product mixtures. In the reaction of cyclohexanol and benzaldehyde on M2+MgAlO and MgAlO catalysts, a 2,6-dibenzylidene-cyclohexanone was obtained as the main product as a result of consecutive one-pot dehydrogenation of cyclohexanol to cyclohexanone and subsequent Claisen–Schmidt condensation. In the reaction mixture obtained in the presence of NiAlO, CoAlO, and ZnAlO catalysts, a cyclohexyl ester of 6-hydroxyhexanoic acid was detected together with the main product. This is most likely a by-product obtained after the oxidation, ring opening, and subsequent esterification of the cyclohexanol. [ABSTRACT FROM AUTHOR]

Biodegradable nanocarriers based on polysaccharide-derived amphiphilic copolymers are promising candidates to enhance drug solubility and stability. This study aimed to design a novel amphiphilic carrier based on enzymatic polymerization-derived exopolysaccharides, α-1,3-glucan. Glycosyltransferase I from Streptococcus mutans was used to synthesize α-1,3-glucan, and the amphiphilic α-1,3-glucan-graft-poly(ε-caprolactone) (Glucan-g-PCL) copolymer was synthesized via a homogeneous ring-opening polymerization (ROP) in ionic liquid, 1-butyl-3-methylimidazolium chloride. The chemical structures and physical properties of Glucan-g-PCL copolymer were characterized by FT-IR, 1H NMR, XRD, and TGA. The self-assembly behavior of the amphiphilic α-1,3-glucan derivative was investigated by fluorescence probe. The results showed that Glucan-g-PCL exhibited a low critical aggregation concentration (CAC) and formed core-shell structured nanostructure via self-assembly. Quercetin (Qu), a hydrophobic active component, was successfully encapsulated within the Glucan-g-PCL micelle-like nanostructure, showing efficient encapsulation and dispersion in water. Qu/Glucan-g-PCL micelle-like nanostructure (Qu/M) was characterized by DLS, TEM, FT-IR, and XRD. FT-IR and XRD analyses showed that Qu was present in an amorphous state in the formulation and without any chemical reactions during the sample preparation procedures. In addition, the antioxidant properties of the Qu/M were investigated using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) method, and significantly improved antioxidant activity was observed for Qu/M compared to Qu/water. The utilization of Glucan-g-PCL nanostructure encapsulation opens up new possibilities for enhancing and expanding the practical applications of quercetin and α-1,3-glucan. [ABSTRACT FROM AUTHOR]

Neutral Cu(I) complexes containing Schiff bases as chelating N‐donors and phosphines as P‐donors were efficiently isolated and characterized. The imines were obtained by straightforward condensation between pyrrole‐2‐carboxaldehyde and the corresponding aromatic amines. The structure of most of the Cu(I) species was elucidated through single‐crystal X‐ray diffraction. The Cu(I) complexes exhibited intense absorptions around 400–500 nm ascribed to MLCT transitions. For some Cu(I) derivatives, orange‐ and red‐orange emissions were detected upon excitation with near‐UV and blue irradiation in the solid state. The emission maxima were red‐shifted once the benzothiazole‐derived Schiff base or Xantphos were employed as chelating ligands. Microsecond‐long lifetimes, wide emissions, and large Stokes shifts suggest the involvement of triplet states in the luminescent process. Electrochemical measurements and DFT calculations were employed to rationalize the photoluminescence properties, which were ascribed to mixed 3LC/3MLCT transitions. [ABSTRACT FROM AUTHOR]

The coordination compound [NiCl2L(2-PrOH)]n (where L is 2-(4-bromophenoxy)acetohydrazide; 2-PrOH is isopropanol) was obtained for the first time. The complex was characterized by means of elemental analyses, molar conductance, thermogravimetric analysis, IR spectroscopy, and single crystal X-ray diffraction analysis. It was determined that the coordination compound exhibits a polymeric structure. The complexing agent is six-coordinated, and its distorted octahedron forms due to the bidentate coordination of 2-(4-bromophenoxy)acetohydrazide through the carbonyl oxygen atom and the amine nitrogen. The oxygen of the molecule of isopropanol, the chlorine atom, and two chlorine atoms serve as bridges between two metal atoms. [ABSTRACT FROM AUTHOR]

In this work a new core–shell nanocatalyst, Fe3O4@SiO2/Schiff base of Ni(II), (Fe3O4@SiO2/SB(Ni)), was synthesized and characterized. The Schiff base immobilized on magnetite nanoparticles introduced in this study, is a simple and aliphatic Schiff base. The synthesis steps were meticulously followed. First, magnetite-silica nanoparticles were prepared and functionalized by –NH2 groups using 3-amino propyl triethoxysilane (APTES). Subsequently, the aliphatic Schiff base ligand was immobilized through a condensation reaction between the –NH2 groups on the magnetite-silica and the –C=O groups of acetylacetone. The supported Schiff base complex of Ni(II) on magnetite-silica was synthesized by a reaction between immobilized Schiff base and Ni(II) acetate tetrahydrate salt. Finally, the immobilized Ni(II) Schiff base complex was fully characterized using several techniques including, FT-IR, VSM, XRD, FE-SEM, EDX, TEM, BET, TGA-DTA, and AAS. The magnetically recoverable core–shell nanocatalyst, demonstrated remarkable catalytic activity in the synthesis of 3,4-dihydropyrimidine-2-(1H)-one. This reaction involved three components: an aldehyde, β-keto ester, and urea, and was carried out via the solvent-free Biginelli reaction. The results indicate that the products are synthesized in good to excellent yields (82–91%) within 13–22 min. At the end of the reaction, the nanocatalyst can be easily removed from the reaction mixture using an external magnet and reused several times. The synthesized products were purified and characterized by FT-IR and 1H NMR techniques. [ABSTRACT FROM AUTHOR]

Three mixed valence dinuclear Co (III)–Co (II)‐based complexes having general formulae of [CoIICoIII (HL2)2(L1)] [L1H = 2‐hydroxy‐1‐naphthaldehyde (1), o‐vanillin (2), and salicylaldehyde (3)] have been synthesized successfully using Schiff base (LH4) ligand. The complexes were characterized by single‐crystal XRD, powder XRD, IR, and UV–Vis analyses. The CoII ion with elongated octahedral geometry conferred significant magnetic anisotropy with D values being 64.0(8), 71.1(7), and 52.1(3) cm−1 for 1, 2, and 3, respectively. These complexes exhibited single‐molecule magnet behavior with magnetic relaxation occurring mainly through Raman for 1 and 3 whereas direct and Raman for complex 2. The analysis of the static and dynamic magnetic properties was further supported by theoretical calculations using CASSCF/DLPNO‐NEVPT2. [ABSTRACT FROM AUTHOR]

The synthesis, physicochemical characterizations, and biological investigations on the chelation of the antibiotic medication enoxacin (EXN) with certain vital metal ions, such as platinum(IV), ruthenium(III), and iridium(III) are discussed in this study. These compounds structures were interpreted based on elemental analysis and spectral measurements (FTIR, 1H-NMR, UV-Vis electronic, and XRD). The findings show that there is same coordination pathway for the chelation behavior of enoxacin complexes: a monodentate manner. The Pt(IV), Ru(III), and Ir(III) complexes are coordinated through the N atom of the piperazine ring, which is an unusual mode of coordination for this class of compounds. The dissolved complexes in DMSO were found to have non-electrolyte nature based on their molar conductance measurements. The formula for these complexes is [Pt(EXN)3(H2O)2Cl] (1), [Ru(EXN)3(H2O)3] (2), and [Ir(EXN)3(H2O)3] (3). Using scanning electron microscope (SEM) analysis and Xray powder diffraction (XRD), the nano-scale range of the Pt(IV), Ru(III), and Ir(III) complexes has been determined. Results of in vitro cytotoxicity were examined using MCF-7 cells (human breast cancer cell line) and HepG-2 cells (human hepatocellular carcinoma) that had been grown. The cytotoxic activity of the metal complexes demonstrated a cytotoxic effect against the growth of human breast and liver cancer cell lines. [ABSTRACT FROM AUTHOR]

Here, we have approached the synthesis of copper nanoparticles (CuNPs) Schiff base (5-trifluoromethoxy-2-(((2chloro-5-(methyl)phenyl)imino)methyl)phenol)). The synthesized CuNPs were characterized by UV–vis spectroscopy, PL, FTIR, powder XRD, and TEM analysis. From the UV-vis absorption spectroscopy, an absorption peak was observed at 585 nm. As a result of the powder XRD and TEM studies, spherical particle sizes ranged between 4 and 10 nm. FT-IR analysis confirmed the presence of functional groups ‒OH, C=C, -C=N-, and C‒H triggers the synthesis of CuNPs. Further, the catalytic property of the CuNPs were revealed by the degradation of pharmaceutical drugs such as Capecitabine (CAP) and Ciprofloxacin (CIP) in 90 min of reaction time in the presence of NaBH4. The reaction kinetics followed pseudo-first-order with k-values (rate constant) 0.248 min-1 and 0.307 min−1. In addition, the synthesized CuNPs have exhibited selective sensing detection of Cd2+ metal ions in different range of concentration (10-100 µM) by spectrofluorometrically with the limit of detection (LOD) is 0.0284 nM and limit of quantification (LOQ) is 0.0586 nM. The CuNPs revealed significant antioxidant activities against DPPH as a common free radical at 50 µg/mL with 71.24% of scavenging activity. The maximum antimicrobial potential and zone of inhibition of P. Aeruginosa is 17.25±0.8 mm and A. niger is 12.1 mm by using CuNPs. [ABSTRACT FROM AUTHOR]

Azabora[6]helicene as a new heterohelicene analogue was synthesized by a one-pot reaction of commercially available 2,6-diaminopyridine and benzo[c,d]indole-2(1H)-one and subsequent boron coordination. While the single-crystal X-ray diffraction analysis elucidated a helical structure in the solid state, a dynamic helicity inversion was observed in solution. [ABSTRACT FROM AUTHOR]

A novel ionic responsive Schiff base organic gelator was successfully designed and synthesized. The solvent selection experiment showed that the gelator showed good thermoreversible gelator behavior in aniline, valerate alcohol and isopropyl alcohol. FT-IR studies have shown that C=O and N–H of molecules participate in the formation of intermolecular hydrogen bonds, thus promoting the formation of gelator states. The XRD and SEM results show that the molecules self-assemble in the dry gelator to form the entangled network structure. In addition, the fluorescence spectrum test of gelling agent G showed that gelling agent G could specifically recognize Cu2+. Gelator G has good selectivity, low detection limit (2.92 × 10–8 M) and high sensitivity, which can be applied to the detection of Cu2+ in biology, environment and other fields. The results show that gelator G has broad application prospects in materials science, chemistry, biomedicine and other fields. It also confirms that benzopyran-derived hydrazone Schiff base compounds have far-reaching research significance. [ABSTRACT FROM AUTHOR]

The current research focused on the Schiff base ligand (S,E)-2-((2-hydroxy-3-methoxybenzylidene) amino)-3-(1H-imidazol-4-yl)propanoic acid which synthesis by reacting L-histidine and 2-hydroxy-3-methoxy-benzaldehyde. Its complexes with Ce(III) and Fe(III) both in bulk and nano size were also synthesized. The ligand and its metal complexes were characterized by various physicochemical methods such as FT-IR, 1H NMR, 13C NMR, electronic spectra, XRD, TGA, and SEM. The synthesized ligand and its metal complexes were screened against different fungi. It was found from the results that the cerium nano complex shows a potent antifungal activity for indoor uses as wallpapers. [ABSTRACT FROM AUTHOR]

The current work reports the synthesis of mixed ligand‐metal complexes of (2‐(2‐oxoacenaphthylen‐1 ylidene)hydrazinecarbothioamide) (L1) and carbamothioyl‐2‐chloronicotinohydrazonic acid (L2) and imidazole (im), triphenylphosphine (PPh3) and pyridine (py) ligands with Cu (II), Zn (II), Fe (II) and Co (II) salts.The chacterization was done through FT‐IR, NMR, UV‐visible, and elemental analysis. The X‐ray diffraction (XRD) patterns of [Cu(L1)(im)2(SO4)] demonstrated the crystalline morphology. In the FT‐IR spectra of the ligands, the characteristic frequencies corresponding to ν(C=N) (imine) and ν(C=S) (thiocarbonyl) were observed around 1650 and 1130 cm−1 respectively, which shifted upon complexation. In the 1H NMR spectra, the peak due to the NH proton was observed downfield, whereas that of ‐NH2 was observed comparatively upfield owing to its secondary amine nature. The molecular docking was performed against transforming growth beta (tgf‐β), protease of SARS‐CoV‐2 (Mpro) and aspartate kinase (Asp) kinase.The molecular simulation with the docked complex of [Zn(L2)(py)2(SO4)] and [Zn(L1)(PPh3)2(SO4)] with Asp kinase showed significant stability during the simulation time of 100 ns. The relative free energies of the simulated complexes were calculated with the molecular mechanics Poison‐Boltmann surface area (MM‐PBSA). The complexes were tested against ten bacterial strains and showed enhanced antibacterial activity than the ligands. [Cu(L1)(im)2(SO4)], [Zn(L1)(im)2(SO4)], [Fe(L1)(im)2(SO4)] and [Co(L1)(im)2(Cl2)] were found to be active against E.coli. [ABSTRACT FROM AUTHOR]

Three novel mononuclear 4‐vinylpyridine‐based Fe(III) complexes [FeL(4‐VP)]BPh4 (4‐VP=4‐vinylpyridine; H2L=bis(salicylicdeneaminopropyl)amine, H2salten, 1; H2L=bis(salicylicdeneaminopropyl)methylamine, H2saltenMe, 2; H2L=bis(3‐methoxysalicylideneaminopropyl)methylamine, 3‐OMeH2saltenMe, 3) were synthesized and characterized. Single‐crystal X‐ray diffraction analyses revealed that 1–3 both present the mononuclear structure based on 4‐VP coordinated with bis(salicylicdeneaminopropyl)amine and its derivatives, which give 2D architectures by various interactions among cations and counter‐ions. Magnetic studies showed that both 1 and 2 exhibit one‐step complete spin‐crossover (SCO) behaviours with critical transition temperatures (T1/2) of 178 and 87 K respectively, while 3 exhibits one‐step incomplete spin crossover behaviour (T1/2,3=93 K). The introduction of methyl groups on the amine nitrogen of the Schiff base ligands in 2 and 3 give the bigger repulsive effect, further decrease the cooperation of spin centres, resulting in their spin transition occurring at lower temperatures. In addition, the presence of C−H⋯O weak interactions in 1 and 3 with synergistic effect, led to their spin transition temperatures being higher than that of 2. [ABSTRACT FROM AUTHOR]

In this work, the reaction between the drug gatifloxacin (as a ligand) with Ru(III) ions was investigated and the resulting complex was structurally and morphologically characterized. The structural properties of the complex were assessed using elemental analyses, molar conductance, thermogravimetry, UV-Vis, and IR spectroscopies, where the morphological characteristics were evaluated using SEM-EDX and XRD methods. The analyses suggested that two ligand molecules were coordinated to the Ru(III) ion via the nitrogen atoms of piperazine rings. The complex was formulated as [Ru(L)2(Cl)2]Cl, where the Ru(III) ion has a six-coordinate mode, and the coordination sphere is complemented by chlorine atoms. The interaction of the ligand with the Ru(III) ions leads to the product having an organized smooth plate-like structure with a main diameter of 39.42 nm. The RuO2 oxide in the nanoscale range was generated by the thermal decomposition of the [Ru(L)2(Cl)2]Cl complex at 600 oC for 3 hours. SEM micrographs indicated that the RuO2 material possesses uniform and organized microstructures with many internal cavities enabling it to be used as a catalyst for the heterogeneous degradation of dyes and organic pollutants. [ABSTRACT FROM AUTHOR]

Two new Schiff base compounds of N‐{2‐[(E)‐сyclohexyliminomethyl]phenyl}‐4‐methylbenzenesulfonamide, N‐{2‐[(E)‐(4‐сyclohexylphenyl)iminomethyl]phenyl}‐4‐methylbenzenesulfonamide and their Zn(II) complexes have been synthesized and characterized by elemental analysis, FT‐IR and UV–Vis spectra, and single crystal X‐ray determination. In both complexes, Zn2+ ions have a tetrahedral environment with two nitrogen atoms of the tosylamide groups and two nitrogen atoms of the imine fragment. Time‐dependent density functional theory calculations have been performed on two zinc(II) complexes in order to assign their experimental UV–visible absorption bands. Zinc(II) complexes showed thermal stability up to 335–340°C under a nitrogen atmosphere by thermogravimetric analysis (TGA). The photoluminescent spectra show that both Zn(II) complexes in the solid state at room temperature emit blue luminescence with high emission quantum yields of 20% and 29%. The doped devices with configurations of indium tin oxide (ITO)/poly(3,4‐ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS)/N,N′‐Di(1‐naphthyl)‐N,N′‐diphenyl‐(1,1′‐biphenyl)‐4,4′‐diamine (NPD)/4,4′‐N,N′ ‐dicarbazolebiphenyl (CBP):Zinc(II) complex (5%)/1,3,5‐tris(N‐phenylbenzimidazole‐2‐yl) benzene (TPBI)/LiF/Al have been fabricated and investigated. The doped device based on the complex with the сyclohexylphenyl substituent of the ligand showed the best electroluminescent characteristics with maximum brightness Lmax of 3415 cd/m2, maximum current efficiency of 2.8 cd/A, and power efficiency of 1.9 lm/W, while the doped device with emitter on the base of the complex with the сyclohexyl substituent showed slightly worse electroluminescence (EL) performance with Lmax of 2105 cd/m2, maximum current efficiency of 2.1 cd/A, and power efficiency of 1.6 lm/W. [ABSTRACT FROM AUTHOR]

Cycloheptatrienyl (tropyl) molecules are representative non‐alternant hydrocarbons that offer interesting chemistry because of their unique structures and properties. However, there have been a limited number of polycyclic aromatic tropyl cations and radicals reported in the literature. Herein, we report the synthesis of a series of azahomocorannulene derivatives, where the key reactions are a 1,3‐dipolar cycloaddition of polycyclic aromatic azomethine ylides with dibenzotropone and a subsequent palladium‐catalyzed cyclization. X‐ray diffraction analysis revealed that the obtained azahomocorannulenyl cation and radical adopt planar structures and exhibit unique packing structures. Their electronic and optical properties were investigated experimentally and theoretically to reveal their aromatic character. [ABSTRACT FROM AUTHOR]

A new azomethine compound 4-methyl-N-[2-pentafluorophenyliminomethyl)phenyl]methylbenzenesulfamide and a Cu(II) complex based on it are obtained and characterized by 1H NMR, IR spectroscopy and the elemental analysis. Crystal structures of azomethine and its complex are analyzed by single crystal X-ray diffraction (XRD). From the single crystal XRD data it is found that the Cu(II) complex crystallizes in the triclinic space group . The unit cell contains two crystallographically independent mononuclear molecules with similar geometries. In the complex, copper ions have a distorted tetrahedral environment of four nitrogen atoms, which is formed by two bidentate coordinated azomethine ligands. From magnetic measurements it is found that the Cu(II) complex is paramagnetic. [ABSTRACT FROM AUTHOR]

It is known that Schiff bases and their metal complexes have many properties in different biological systems and this varies with its structural properties. This paper has described the method for synthesis of Schiff base ligand (SB1) and derived Co (II) complex of this ligand. The synthesized metal complex is characterized by X‐ray diffraction (XRD), field emission scanning electron microscope (FE‐SEM), and Fourier‐transform infrared spectroscopy (FTIR). XRD shows the crystalline state of the complex and Schiff base as well as FE‐SEM shows the surface morphology and FTIR is used to characterize functional groups, bonding types, and nature of complex. [ABSTRACT FROM AUTHOR]

Three new cationic complexes, [Cu4Tb2(H2L)4(NO3)4(H2O)3](NO3)2·5.5H2O·2MeOH (1), [Cu4Ho2(H2L)4(NO3)4(H2O)3](NO3)2·7.5H2O (2), and [Cu4Er2(H2 L)4(NO3)4(H2O)3](NO3)2·7H2O·3MeOH (3), were synthesized and studied using elemental and TG/DTG/DSC analyses, single-crystal X-ray diffraction, and magnetic measurements. The structure analysis showed that 1–3 crystallize as (NO3)-bridged compounds and that the lanthanide(III) ion acts as a joint connecting two [CuH2L] coordination units. In each heterotrinuclear unit, an asymmetry in the degree of planarity of the bridging CuO2Ln fragments is observed. The CuII ions are five- and six-coordinate, with distorted square pyramidal and octahedral geometry, respectively, whereas the LnIII ions are nine-coordinate. The solvates 1–3 are stable at room temperature, and their desolvation process is consistent with the loss of water and/or methanol molecules. The temperature dependence of the magnetic susceptibility and the field-dependent magnetization indicate the weak ferromagnetic interaction between the paramagnetic centers CuII and TbIII/HoIII 1 and 2. [ABSTRACT FROM AUTHOR]

A novel complex (p-cymene)Ru(S2C2B10H9)(PhCH=CCH2OCH(Ph)C≡CH)·CH2Cl2 based on the ortho-carborane-1,2-dithiolate ligand and 1-phenyl-2-propyn-1-ol has been synthesized successfully and characterized by IR, NMR, MS, elemental analysis and single-crystal X-ray diffraction. The complex crystallizes in monoclinic system, space group P21/n with: a = 10.221(4) Å, b = 14.912(6) Å, c = 24.182(10) Å, α = 90.00°, β = 99.096(6)°, γ = 90.00°, C31H40B10Cl2ORuS2, Mr = 772.82, V = 3639(3) Å3, Dc = 1.410 g/cm3, Z = 4, F(000) = 1576, μ(MoKα) = 0.719 mm–1, R = 0.0600 and wR = 0.1561 for 5463 observed reflections (I > 2σ(I)). Structural analysis shows that there are the coordination of C=C bond, the formation of C–S bod, and metal-induced B–H activation with the formation of Ru–B bond. [ABSTRACT FROM AUTHOR]

A new anionic Co(III) complex with 2-[((E)-(2-(ethylamino)-5-nitrophenylimino)methyl)-4-(phenyl diazenyl)]-phenol is prepared and characterized by 1H NMR, IR spectroscopy, and elemental analysis. The crystal structure of the complex is studied by single crystal X-ray diffraction (XRD). From the single crystal XRD data it is found that in the complex, two structurally non-equivalent molecules of the doubly deprotonated ligand are tridentate-chelated by the central Co atom. The cobalt(III) ion is in a slightly distorted octahedral environment of four N and two O atoms. [ABSTRACT FROM AUTHOR]

Complexes [Cd4L4Cl8]·2H2O (I), ZnLCl2 (II), and PdLCl2·CH2Cl2 (III) (L = chiral derivative of 1,10-phenanthroline bearing diisopropylidene glucose) are synthesized. Single crystals of [Cd4L4Cl8] (IV) are prepared. According to the XRD data, the crystal structure of IV consists of molecules of the tetranuclear complex; the coordination number of two terminal and two central Cd2+ ions is 5 (Cl2N3) and 6 (Cl4N2), respectively. In the structure of IV, the L ligand is a bidentate cyclic ligand; Cl atoms exhibit both bridging and monodentate ligand functions. Complexes I–III are characterized by powder XRD and IR spectroscopy. According to the powder XRD data, I is isostructural to IV. Photophysical properties of solid samples of L, I, II are studied. Compound L exhibits excitation-wavelength dependent emission, the excited state lifetimes varying within nano- and microsecond regions. Complexes I and II exhibit ligand-centered photoluminescence. The luminescence quantum yields are as high as 15%. Cytotoxic properties of L, cadmium chloride, and I–III solutions are studied on the human laryngeal carcinoma cell line Hep2. [ABSTRACT FROM AUTHOR]

Porous organic cages (POCs) are meanwhile an established class of porous materials. Most of them are soluble to a certain extend and thus processable in or from solution. However, a few of larger salicylimine cages were reported to be insoluble in any organic solvents and thus characterized as amorphous materials. These cages were now synthesized as single‐crystalline materials to get insight into packing motifs and preferred intermolecular interactions. Furthermore, the pairs of crystalline and amorphous materials for each cage allowed to compare their gas‐sorption properties in both morphological states. [ABSTRACT FROM AUTHOR]

In this study, we efficiently synthesized a new Schiff base ligand (H2L) along with its mononuclear complex Cu(II) (1). The chemical structures of these compounds were rigorously determined using various analytical techniques, including UV‐ Vis., FT‐IR, 1H NMR, 13 C NMR CHN elemental analysis, single crystal X‐ray diffraction, and quantum calculations. The X‐ray diffraction analysis of the complex revealed the presence of intermolecular interactions characterized by C−H...Br hydrogen bonds, leading to the formation of 2D layers. We conducted a systematic investigation of these intermolecular interactions using HS and QTAIM analysis. Additionally, we affected a comprehensive analysis of H2L, 1, and 2, focusing on their structural, electronic, and optical properties using DFT and TD‐DFT calculations in gas and solvent. The computed parameters closely matched the experimental data, demonstrating good agreement. Reactivity parameters indicated that complex 2 exhibited lower hardness (~1.7 eV) compared to 1 (~1.8 eV) and H2L (~4.4 eV). NLO analysis revealed substantial α and β values for compound 2 in both static and dynamic regimes. Notably, the β values of the title complexes increased with higher solvent polarity. In summary, our investigation highlights the potential of the title complexes as promising candidates for second‐order nonlinear optical materials. [ABSTRACT FROM AUTHOR]

Studies on natural products with anticancer properties have gained more importance in recent years in order to not damage healthy tissues during cancer treatments or to perform the treatment causing the least damage. Curcumin is a common natural product with anticancer properties, but its low solubility, instability, and bioavailability have limited its use in clinical applications in cancer research. As a proposed solution to this problem, a new mesoporous organosilica nanocarrier (MON-A) functionalized with a 1,2-diphenylethane-1,2-diamine structure capable of pH-controlled release was prepared in this study. MON-A was characterized by TGA, BET, XRD, FT-IR, and SEM-EDS analyses. Dispersion of MON-A into curcumin stock solution in ethanol afforded a curcuminloaded MON-A-Cur system. Elevated loading capacity and pH-controlled release were provided by the Schiff base reaction that occurred during loading of curcumin with 1,2-diphenylethane-1,2-diamine placed on the silica wall of the nanocarrier system. The encapsulation efficiency was 25% for MON-A-Cur. In in vitro release experiments, curcumin release from the MON-A-Cur system was 0.5% at physiological and endosomal pH values. The resulting low release percentage indicates the presence of very strong interactions between the nanocarrier MON-A and curcumin. This strong interaction showed that MON-A nanocarrier could carry 99.5% of the curcumin without leakage under physiological and endosomal pH conditions without using pore capping agents. At a lower acidic pH value (pH 4.5), 26.3% curcumin release was obtained. These findings showed that the cumulative release of curcumin from the MONA- Cur system can be achieved in a long-term and pH-controlled manner. [ABSTRACT FROM AUTHOR]

Two mixed-ligand complexes of Ru(III) ions were synthesized and used to generate nanostructured RuO2 oxide. Complex A contains gatifloxacin (L1), the amino acid glycine (L2), and Ru(III) ions in a 1:1:1 ratio. Complex B contains gatifloxacin (L1), the amino acid alanine (L3), and Ru(III) ions in a 1:1:1 ratio. The synthesized complexes were characterized using UV-Visible and IR spectroscopies, molar conductance, elemental analyses, thermogravimetry, XRD, and SEM-EDX techniques. In both complexes, the L1 ligand acts as a bidentate and uses the nitrogen atoms of the piperazine ring to capture the Ru(III) ions, while the L2 and L3 ligands capture the Ru(III) ions using their oxygen atom of the carboxylate group and the nitrogen atom of the amino group. The atmosphere around the Ru(III) ion is octahedral, and the complexes were formulated as [RuL1L2(H2O)2]Cl2 and [RuL1L3(H2O)2]Cl2 for Complex A and Complex B, respectively. Complex A was directly decomposed in air at 600 °C for 3 h to produce RuO2 oxide (Oxide A), and complex B was decomposed under the same conditions to produce RuO2 oxide (Oxide B). Morphologically, oxide A and oxide B have a coral reef-like texture with large holes and cavities. [ABSTRACT FROM AUTHOR]

Organofunctionalized tetranuclear clusters [(MIICl)2(VIVO)2{((HOCH2CH2)(H)N(CH2CH2O))(HN(CH2CH2O)2)}2] (1, M=Co, 2: M=Zn) containing an unprecedented oxometallacyclic {M2V2Cl2N4O8} (M=Co, Zn) framework have been prepared by solvothermal reactions. The new oxo‐alkoxide compounds were fully characterized by spectroscopic methods, magnetic susceptibility measurement, DFT and ab initio computational methods, and complete single‐crystal X‐ray diffraction structure analysis. The isostructural clusters are formed of edge‐sharing octahedral {VO5N} and trigonal bipyramidal {MO3NCl} units. Diethanolamine ligates the bimetallic lacunary double cubane core of 1 and 2 in an unusual two‐mode fashion, unobserved previously. In the crystalline state, the clusters of 1 and 2 are joined by hydrogen bonds to form a three‐dimensional network structure. Magnetic susceptibility data indicate weakly antiferromagnetic interactions between the vanadium centers [Jiso(VIV−VIV)=−5.4(1); −3.9(2) cm−1], and inequivalent antiferromagnetic interactions between the cobalt and vanadium centers [Jiso (VIV−CoII)=−12.6 and −7.5 cm−1] contained in 1. [ABSTRACT FROM AUTHOR]

In this study, two Schiff bases, (E)-2,4-di-tert-butyl-6-((4-fluorophenylimino)methyl)phenol (I) and (E)-2,4-di-tert-butyl-6-((3-iodo-4-methylphenylimino)methyl)phenol (II) are synthesized and characterized by XRD, FT-IR, UV-Vis and NMR techniques. (I) and (II) compounds display enol-imine form by O-H···N intramolecular hydrogen bonds. The title compounds are stabilized by C—H···π interactions. The presence of various inter molecular interactions and 2D-fingerprint regions are well supported by the Hirshfeld surface analysis. Also experimental optical energy band and gap studies are discussed. All chemical theoretical computations are calculated by Density Functional Theory (DFT) at B3LYP level by using 3-21 G basis set. Chemical activity analyses are showed that compounds have large energy gaps, higher values of hardness and lower values of softness support the title molecules are high kinetic stability. Also, chemical activity properties generate foresight about electrophilic and nucleophilic nature. The title compounds characterized by FT-IR, UV-Vis, NMR and XRD techniques. Local and global chemical activity analysis were investigated. Hirshfeld surface analysis revealed the nature of intermolecular contacts, the fingerprint plots and molecular surface contours. [ABSTRACT FROM AUTHOR]

The reaction of copper(II) and zinc(II) acetates with 3-furancarboxylic (HFur) and 2-thiophenecarboxylic (HTph) acids with subsequent addition of 3,5-dimethylpyrazole (HDmpz) gave mononuclear complexes [M(L)2(HDmpz)2] (M = Cu(II), L = Fur– (I), Tph– (II); Zn(II), L = Fur– (III)). The structures of compounds I–III were determined by X-ray diffraction. According to X-ray diffraction data, I and II are isostructural: the central Cu(II) atom occurs in a square planar environment formed by two oxygen atoms of carboxylate anions and HDmpz nitrogen atoms; in III, the Zn atom is in the tetrahedral environment of two furoate anions and HDmpz molecules, thus forming the {MO2N2} groups. The complexes are additionally stabilized in the crystal by inter- (I and II) and intramolecular (III) hydrogen bonds. The biological activity of I–III was determined in relation to the non-pathogenic Mycolicibacterium smegmatis. [ABSTRACT FROM AUTHOR]

Haloferax mediterranei archaea has been utilized to biosynthesize Poly(3‐hydroxybutyrate‐co‐3‐hydroxyvalerate) (PHBV) polyester from date waste as carbon source. The produced biopolymer has been composited with different percentages (1 %, 3 %, 5 % and 10 %) of a hybrid filler based on 1 : 1 carboxylated multi‐walled carbon nanotubes (CMWCNTs) and graphene nanoplates (GNPts). The synthesized bionanocomposites PHBV/(CMWCNTs‐GNPts)(1,3,5,10%) have been characterized by FTIR, TGA, XRD, SEM and EDX. In addition, they were studied for their antibacterial properties against gram negative and gram positive strains of M. Luteus, S. Aureus, P. Aerugensa and E. Coli, and the results showed excellent antibacterial effect especially against gram negative strains of P. Aerugensa and E. Coli, showing inhibition zones of 52 % and 81 %, respectively, compared to chloramphenicol control that is used. Also, antifungal activities were investigated against G. Candidum and C. Albicans and showed that the produced bionanocomposites had inhibition zones of 32 % and 73 %, respectively, compared to the antifungal drug clotrimazole which was used as control. [ABSTRACT FROM AUTHOR]

New gold(I) phosphine thiolate complexes [(Ph3P)Au(SLn)] I–V with Schiff bases LnSH containing redox-active catechol, phenol, or quinone methide moieties were synthesized and characterized. The molecular structure of compound I in the crystalline state was established by X-ray diffraction (CCDC no. 2237815). The electrochemical behavior of compounds I–V was studieв by cyclic voltammetry. The proposed electrooxidation mechanism of the complexes involves the Au–S bond cleavage, the disulfide formation, as well as the oxidation of the redox active group of the ligand. In the cathode region, complexes I–III tend to form relatively stable monoanionic species. The radical scavenging activity of complexes decreases in comparison to free ligands in the reactions with synthetic radicals and the CUPRAC test. Compounds I, II, IV, and V have no clear-cut effect on the promoted DNA damage; however, they show antioxidant action in the non-enzymatic lipid peroxidation of rat liver homogenate. Compounds I–V demonstrate a weak antibacterial activity against Staphylococcus aureus strains. The gold(I) complexes cytotoxicity was studied against A-549, MCF-7, and HTC-116 cancer cell lines using MTT assay. The test compounds are characterized by higher selectivity to certain types of cells than the sulfur-containing Schiff bases. The presence of quinone methide moiety in the ligand in case of V significantly increases the cytotoxicity against all of the cell lines. [ABSTRACT FROM AUTHOR]

Transparent single crystals of a new iodate Cs5[Sc2(IO3)9](IO3)2 were synthesized under mild hydrothermal conditions. X-ray diffraction of single crystal was used to determine the large crystal structure with 52 independent atoms, sp. gr. P21/c. The building blocks [Sc(IO3)6]3− of Sc octahedra and six (IO3) groups are condensed into a framework; the structure contains additional isolated (IO3) groups. Large Cs cations occupy holes and form an intercrossing framework. Similar building blocks [M(IO3)6] are known for many iodates; however, most are isolated. Their topology and symmetry differ and determine the properties of the compounds. [ABSTRACT FROM AUTHOR]

A new cobalt(III) complex with a pentadentate Schiff base was synthesized using a reaction of 2,2′-{(2-hydroxypropane-1,3-diyl)bis(nitriloeth-1-yl-1-ylidene)}diphenol (H3L) and cobalt(II) acetate in a methanolic solution. This synthesis resulted in the isolation of dinuclear compound [CoIII2L2] (1), which was characterized using elemental analyses and XRF, FTIR, and TG/DSC techniques. The molecular structure of the complex was confirmed using single-crystal X-ray diffraction. The structure of 1 consists of a centrosymmetric dimer in which two crystallographically equivalent cobalt(III) ions are bridged by two alkoxido oxygen atoms. In addition, each metal center is coordinated by two Schiff bases. [ABSTRACT FROM AUTHOR]

A nickel complex with a Schiff base Ni(3-tert-butyl-salophen) was synthesized and structurally characterized by single-crystal X-ray diffraction, 1H, 13C{1H}, 1H–13C HMQC, 1H–13C HMBC, 1H-1H dqf-COSY and 1H-1H NOESY NMR spectroscopy, and IR and UV-vis spectroscopy. [ABSTRACT FROM AUTHOR]

A unique family of heptanuclear 3d–4f complexes, [Ni3Ln4L3(OH)3O(Piv)6(MeOH)2(OMe)]·nH2O (Ln = Dy (1), Tb (2), Ho (3); Piv = Me3CCO2−), has been synthesized using a Schiff-base H2L (L = 2-((2-hydroxy-3-methoxybenzylidene)amino)benzoic acid), NEt3, NiCl2·6H2O and Ln(NO3)3·5H2O in a refluxing MeOH–CHCl3 solvent mixture. Single-crystal X-ray diffraction studies revealed that the coordination aggregates were grown around a unique μ4-O2− unit, which connects four lanthanide ions. Three supporting μ3-HO− ions were used to connect three L2−-bound Ni⋯Ln fragments to the central LnIII center, which is not coordinated to any Schiff-base anion. Six μ1,3-pivalate anions extended further support for the three L2−-bound Ni⋯Ln fragments and three Ln⋯Ln fragments. Magnetic studies of 1–3 in the solid state are consistent with weak antiferromagnetic interactions between the 3d and 4f ions. [ABSTRACT FROM AUTHOR]

The reactions of potassium dichlorodicyanoaurate with n-propyl-, iso-butyl-, and n-heptyltriphenylphosphonium bromides in water followed by recrystallization from acetonitrile give dichlorodicyanoaurate complexes [Ph3P(n-Pr)][Au(CN)2Cl2] (I), [Ph3P(i‑Bu)][Au(CN)2Cl2] (II), and [Ph3P(n-Hp)][Au(CN)2Cl2] (III). Compounds I−III are identified by elemental analysis and IR spectroscopy. The structure of compound III is also proved by X-ray diffraction (XRD) (CIF file CCDC no. 2094701). According to the XRD data, complex III consists of n-heptyltriphenylphosphonium cations and crystallographically independent planar square dichlorodicyanoaurate anions of two types with similar geometric parameters. The steric organization of the crystal of complex III is formed by hydrogen bonds С–H∙∙∙N≡C (2.55–2.63 Å) and С–H∙∙∙Cl–Au (2.87 Å). In addition, the structure contains С–H∙∙∙π(Ph) contacts with the distances from the hydrogen atom to the benzene ring plane equal to 2.80 Å. [ABSTRACT FROM AUTHOR]

The reactions of Cu(II), Co(II), and Zn(II) terephthalates with hydroxyalkylamines (tris(2-hydroxyethyl)amine, bis(2-hydroxyethyl)amine, tris(hydroxymethyl)aminomethane, and bis(2-hydroxyethyl)aminotris(hydroxymethyl)methane) are studied for the first time. The structures and properties of the synthesized complexes are studied by IR spectroscopy, electronic absorption spectroscopy, mass spectrometry, and elemental and thermal analyses. The structure of the binuclear heteroligand [Cu2(TEA)2(Tph)]n·H2O complex is studied by single-crystal X-ray diffraction (XRD) (CIF file CCDC no. 2224437). [ABSTRACT FROM AUTHOR]

Two novel Mn(II) complexes with non-steroidal anti-inflammatory drugs, fenamic (Hfen = 2-(phenylamino)benzoic acid) and flufenamic acid (Hflu = N-(3-trifluoromethylphenyl)-2-aminobenzoic acid) and neocuproine (neo) as a supporting ligand were designed, synthesized and characterized. Their molecular structure was determined by the single-crystal X-ray diffraction method, which revealed that the complexes are isostructural and form analogous molecules [Mn(neo)(fen)2] and [Mn(neo)(flu)2]. Both complexes create an interesting structural motif resembling molecular tweezers, with an open cavity between the fenamato and flufenamato ligands, and exhibit moderate radical scavenging activity, with the fenamato complex being more active. The cytotoxic effects of the complexes were studied on three selected cell lines, including epithelial hTERT HME1 used as a healthy control, endometriotic 12Z and endometrial cancer SK-UT-1. The complexes were most active against the 12Z among the studied cell lines, while the flufenamato complex, which showed an IC50 value around 2 μM, was able to effectively trigger apoptosis through the caspase pathway. The impact of the complexes on the expression of selected genes in the tested cell lines was further investigated by qRT-PCR methods and their DNA binding properties towards the isolated genomic DNA samples were evaluated by competitive binding studies with ethidium bromide. Although some differences in the biological activity of the complexes were found, it can be concluded that both complexes target the inflammatory processes on a cellular level. [ABSTRACT FROM AUTHOR]

This article describes the synthesis of 1-(((4-nitrophenyl)imino)methyl)naphthalen-2-ol Schiff base (H4NA) and its organyltellurium(IV) complexes and characterization via numerous physical and spectral techniques like MS, FT-IR, UV–Vis, 1H-NMR, 13C-NMR, EDX, Powder XRD, TG-DTG and molar conductance measurements. The characterization results indicate that the Schiff base is bidentate in nature and the complexes adopt distorted square pyramidal geometry. In vitro antioxidant and antimicrobial evaluations indicate that the biological efficacy of the Schiff base was enhanced on chelation. Complexes 4b, 4d and 4f exhibited the highest scavenging efficacy with the lowest IC50 value. While, the antimicrobial examination indicated the more inhibitory property of 4b, 4c and 4e complexes against all the screened microbial organisms. The molecular docking analysis of compounds on the catalytic site of Pseudomonas aeruginosa (2UV0) reveals favorable interactions and supports the good biological response against 2UV0. Further, to support the experimental findings, the molecules were theoretically examined using quantum chemical calculations. The FMO studies was performed on B3LYP/6-31G*, to validate the increased bioactivity of the complexes as compared to the Schiff base. MESP of the compounds identified their highly reactive regions. The hyper-conjugative interactions and second-order perturbation interaction energy of the compounds have been calculated with the help of NBO analysis. The anticipated ADMET characteristics of the compounds were consistent with Lipinski's and other restrictive rules indicating that they can function as effective inhibitors. [ABSTRACT FROM AUTHOR]

Herein, a new Schiff base copper complex named as of bis{(E)-5-(diethylamino)-2-(((3-iodo-4-methylphenyl)imino)methyl)phenol}copper(II) (DIMP-Cu) is synthesized by the reaction of (E)-5-(diethylamino)-2-(((3-iodo-4-methylphenyl)imino)methyl)phenol with copper(II)acetate monohydrate in ethanol. The complex is characterized by FTIR, UV-visible, 1H NMR and 13C NMR. Moreover, the crystal structure is determined by single crystal X-rays diffraction analysis (SC-XRD) which showed that the coordination geometry around Cu-atom is distorted square planar. The supramolecular assembly is mainly stabilized by C–H⋯I bonding. The non-covalent interactions are further inspected by Hirshfeld surface analysis. Mechanical response of the crystal is predicted by void analysis. Computational study is carried out by using HF/3-21G electron density model in order to find the interaction energy between molecular pairs. [ABSTRACT FROM AUTHOR]

The new cationic ruthenium(II) complex (2) was synthesized via the reaction of N,N′-[1,1′-(pyridine-2,6-diyl)bis(ethan-1-yl-1-ylidene)]bis(2-ethyl-6-methylaniline) and [RuCl2(p-cymene)]2, and it was fully characterized using NMR, FT-IR, single-crystal X-ray diffraction, ESI-MS, UV-vis, CV and thermal analysis methods; theoretical computational characterizations and geometric parameters for 2 were also carried out via quantum chemical calculations using the density functional theory (DFT) method. In addition, the synthesized Ru(II) complex (2) was immobilized on fabricated RGO-TiO2@FTO to evaluate its non-enzymatic biosensing properties, and the sensing properties of the resulting Ru(II)-RGO-TiO2@FTO electrode were recorded. As a glucose-sensing model, at an applied potential of +0.34 V, the Ru(II)-RGO-TiO2@FTO electrode presented a moderately good sensitivity of 62.69 μA mM−1 cm−1. Various modifications of Ru(II)-RGO-TiO2@FTO-type electrodes, such as the metal complex, and material types and ratios, will enable the design of future biosensor devices with improved performance. [ABSTRACT FROM AUTHOR]