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A new binuclear Gd(III) complex, [Gd2(L)6(Phen)2]·4H2O, was synthesized via the reaction of gadolinium(III) nitrate hexahydrate, 4-acetylphenoxyacetic acid (HL), NaOH, and 1,10-phenanthroline (Phen) in a solution of water–ethanol (v:v = 1:1). The Gd(III) complex was characterized using IR, UV–vis, TG-DSC, fluorescence, and single-crystal X-ray diffraction analyses. The results showed that the Gd(III) complex crystallizes in the triclinic system, space group P-1, and each Gd(III) ion was coordinated with two nitrogen atoms (N1, N2, or N1a, and N2a) from two Phen ligands and seven oxygen atoms (O1, O2, O7a, O9, O8, O8a, O10a, or O1a, O2a, O7, O8, O8a, O9a, and O10) from six L ligands, respectively, forming a nine-coordinated coordination mode. The Gd(III) complex molecules formed a one-dimensional chained and three-dimensional network structure via benzenering π-π stacking. The Hirschfeld surface analysis and the calculations of the electron density distributions of the frontier molecular orbitals of the Gd(III) complex were performed. The catalytic activities of the photocatalytic CO2 reduction and benzyl alcohol oxidation using the Gd(III) complex as a catalyst were performed. The results of the photocatalytic CO2 reduction showed that the yield and the selectivity of CO reached 41.5 μmol/g and more than 99% after four hours, respectively. The results of the benzyl alcohol oxidation showed that the yield of benzaldehyde was 45.7% at 120°C with THF as the solvent under 0.5 MPa O2 within 2 h. [ABSTRACT FROM AUTHOR]

A new Cu(II) complex, [CuL1L2(CH3COO)2(H2O)]·H2O, was synthesized by the reaction of Cu(CH3COO)2·H2O, 6-phenylpyridine-2-carboxylic acid (HL1), and 4-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridine (L2) in ethanol-water (v:v = 1:1) solution. The Cu(II) complex was characterized using elemental analysis, IR, UV-vis, TG–DTA, and single-crystal X-ray analysis. The fluorescence properties of the copper complex were also evaluated. The structural analysis results show that the Cu(II) complex crystallizes in the triclinic system with space group P-1. The Cu(II) ion in the complex is five-coordinated with one O atom (O2) and one N atom (N1) from one 6-phenylpyridine-2-carboxylate ligand (L1), one N atom (N2) from 4-[5-(pyridin-4-yl)-1,3,4-oxadiazol-2-yl]pyridine ligand (L2), one O atom (O4) from acetate, and one O atom (O5) from a coordinated water molecule, and it adopts a distorted trigonal bipyramidal geometry. Cu(II) complex molecules form a two-dimensional layer structure through intramolecular and intermolecular O-H...O hydrogen bonding. The two-dimensional layer structures further form a three-dimensional network structure by π-π stacking interactions of aromatic rings. The analysis of the Hirschfeld surface of the Cu(II) complex shows that the H...H contacts made the most significant contribution (46.6%) to the Hirschfeld surface, followed by O...H/H...O, N...H/H...N and C...H/H...C contacts with contributions of 14.2%, 13.8%, and 10.2%, respectively. In addition, the photocatalytic CO2 reduction using Cu(II) complex as a catalyst is investigated under UV-vis light irradiation. The findings reveal that the main product is CO, with a yield of 10.34 μmol/g and a selectivity of 89.4% after three hours. [ABSTRACT FROM AUTHOR]

4,6-Diacetylresorcinol (1) and 3-O-methylellagic acid dihydrate (2), both biologically significant compounds, were extracted from Bixa orellana and studied using IR, 1H, and 13C NMR, and UV-vis spectroscopic techniques. X-ray crystallographic techniques were also used to establish the molecular structure of the isolated compounds 1 and 2. Geometric parameters, vibrational frequencies, and gauge including atomic orbital (GIAO) 1H and 13C NMR of 1 and 2 in the ground state were computed by the density functional theory (DFT) using B3LYP/6-311G(d,p) basis set backing up experimental studies and established the correct structure of isolated compounds. The parameters obtained from the combined DFT, and X-ray diffraction studies are mutually agreed to establish correct structures of 1 and 2. In addition, an electrostatic potential map and HOMO−LUMO energy gap were made using the DFT calculation to determine the distribution of energy and the chemical reactivity region of the isolated compounds. The current study also provides further insights into the interaction of compound 2 with ct-DNA using numerous biophysical and in silico techniques. Moreover, in silico studies indicate that compound 2 binds to the DNA in the minor groove. Lipinski's rule of five revealed a higher tendency of compound 2 towards drug-likeness. The bioavailability and synthetic accessibility score for compound 2 was found to be 0.55 and 3.21, suggesting that compound 2 could serve as an effective therapeutic candidate. [ABSTRACT FROM AUTHOR]

[Display omitted] In this research paper, a straightforward and efficient approach for synthesizing the 1,4-bis(carboxymethyl)piperazine-1,4-diium chloride [BCMPZ][2Cl] ionic liquid salt (IL) catalyst is introduced. The morphology, thermal stability, and functionality of the synthesized [BCMPZ][2Cl] IL were characterized using spectroscopic, electron microscopy, and thermal analysis. A density functional theory (DFT) study, including infrared spectroscopy (IR), powder X-ray diffraction (PXRD), Thermogravimetric analysis (TGA), and scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM with EDX), were employed. The well-characterized ionic liquid (IL) assisted as a catalyst in the synthesis reaction involving aldehydes, dimidone, and arylamine to yield 1,8-dioxo-octahydroxanthene and 1,8-dioxo-9-aryl-10-aryl-decahydroacridine derivatives (3a-i and 4a-b) with high yields, getting up to 97%. The structure of the synthesized molecules was confirmed through various physicochemical techniques, including 1H and 13C NMR, IR, elemental analysis, and MS. X-ray single crystal diffraction techniques were also used to elucidate the geometry of one of the synthesized molecules (3f). The heterogeneous catalyst (IL) used in the synthesis of the molecules was successfully recycled and reused without additional treatment of purification. The synthesized xanthines were found to inhibit nematode activity, thus they may act as potential nematicides for crop protection. The present study also identified five different compounds that were effective against Meloidogyne incognita. Compound 3a reduced nematode egg hatching by 65% at a concentration of 2000 ppm, which was the highest efficacy in tested compounds. Compound 3c had a mortality rate of 80% against nematodes. Overall, the developed method has many advantages, including fast reaction time, economic efficiency, and minimal catalyst loading, making it a promising method for future research in the field of heterocycle synthesis and crop protection. [ABSTRACT FROM AUTHOR]

A new ladder-type dichloro(2,2-dimethyl-1,3-diaminopropane) copper complex has been investigated. The experimental findings were confirmed by DFT calculations. In addition, the sensing behavior of the studied complex towards a ketone was explored. A new coordination compound with the formula [Cu(dmpd)Cl 2 ], where dmpd stands for 2,2-dimethylpropane-1,3-diamine, was prepared and structurally characterised by elemental analyses, IR and UV/Vis spectroscopic studies. The single crystal X-ray crystallographic study revealed the copper cation to be six coordinated in the complex by two amine nitrogen atoms and four chloride ions. The copper atom adopts a distorted tetragonal bipyramidal geometry, with two bridging chloride ions located at the polyhedron apexes. Furthermore, to obtain insight into the structure, theoretical studies were performed. The complex exhibits a strong photoluminescence property in tetrahydrofuran and shows a strong sensing behaviour towards a ketone molecule, proving it to be a good candidate for sensing measurements. [ABSTRACT FROM AUTHOR]

A new derivative of dioxouranium(VI) salen complex, [UO2(L)(pyridine)], where [L = N,N′-Bis(2-hydroxybenzylidene)-2,2-dimethyl-1,3-propanediamine] is synthesized and characterized by elemental analysis (C, H, N), FT-IR, ESI-MS spectrometry, UV/Vis, fluorescence, 1H and 13C NMR spectroscopy and thermal gravimetric (TG) study. Furthermore, the single crystal X-ray diffraction measurements of the complex were carried out at 100 and 273 K. The crystal structure measurements revealed that the complex has distorted pentagonal bipyramidal geometry with uranium atom located at the centre and bonded to two phenoxy oxygen and two azomethine nitrogen in tetradenate fashion and one nitrogen from pyridine making it seven coordinated. In addition, the photoluminescence property of the complex was also recorded. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Platinum complex. • Crystal structure. • Neuritogenic activity. Abstract A novel mononuclear platinum complex with N 2 O 2 donor atoms was synthesized from the ligand, [N,N′-bis(3-methoxysalicylidene)-2,2-dimethylpropane-1,3-diamine], H2L. The complex was characterized by microanalysis (C, H, N), spectroscopic studies and single crystal X-ray crystallography. The TGA study revealed that the complex degraded in two distinct steps. The effect of the platinum complex was examined by exposing the synthesized complex to rat embryonic hippocampal neurons. The results exhibited significant neuritogenesis at low doses, suggesting it to be a potential therapeutic candidate for combating the neurodegenerative diseases. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • Zinc complex with a N4-donor Schiff base. • Crystal structure. • DFT study. • Pharmacological properties. Abstract A tetradentate Schiff base ligand, L (L = N , N ′-bis(1-(2-pyridyl)ethylidene)-2,2-dimethylpropane-1,3-diamine) was used in the preparation of a new mononuclear Zn(II) complex, [Zn(L)Cl]. The complex was structurally investigated by elemental analyses, spectroscopic studies and single crystal X-ray crystallography. Furthermore, to obtain insights into the structure, the ground state geometry of zinc complex cation was examined by dispersion corrected DFT method i.e. B3LYP-D3 within unrestricted scheme. Intermolecular contacts in the crystal structure were calculated and quantified by examination of Hirshfeld surface and fingerprint plots. In addition, the pharmacological properties of the newly synthesized complex were examined to explore the in vitro antibiofilm activity against P. aeruginosa , and anticancer activity against Human breast adenocarcinoma (MCF-7) cell line. Furthermore, molecular docking study was also recorded to find out various modes of virtual interactions between the zinc complex cation and the active site of receptor (PDB: 1gzt). [ABSTRACT FROM AUTHOR]

A Novel Cu(II) complex, [(Cu) 3 (Saly) 3 ], was synthesized and analyzed using elemental analysis, UV–Vis, FT-IR spectroscopy, and single crystal X-ray crystallography. The crystal adopts an orthorhombic structure. Additional insights into the structure were obtained through DFT and Hirscfel surface analyses. The complex exhibits potent antimicrobial activity. Molecular docking simulations on protein structures were identified by PDB IDs: 1DTD, 3FVU, and 4UXU, with the aim of evaluating the binding affinity of the investigated compound. [Display omitted] A novel Cu(II) complex, designated as [(Cu) 3 (Saly) 3 ], has been synthesized and studied using a variety of physiochemical methods, including elemental analysis, UV–Vis, and FT-IR spectroscopy. In order to further investigate the structure of the complex, single crystal X-ray crystallography has also been used, which reveals that the crystal exits in an orthorhombic system with the structural parameters a = 5.2212(4) Å, b = 10.5554(10) Å, c = 21.859(2) Å and Z = 4. The antimicrobial activity of the studied complex is carried out, suggesting it to be strong antimicrobial agent. For in silico studies, molecular docking simulations were performed on the crystal structure of target protein (PDB ID) 1DTD, 3FVU, and 4UXU in order to assess the ability of the investigated complex to attach to these target macromolecules. [ABSTRACT FROM AUTHOR]

A new Cd(II) complex, obtained by the interaction of 2,2-dimethyl-N,N'-bis((pyridin-2-yl)methylene)propane-1,3-diamine with a Cd(II) ion, is reported. The prepared N4 mononuclear species is structurally characterized by microanalyses, FT-IR, ESI-MS, 1 H, 13 C- and Dept-135 NMR spectroscopy, and single crystal X-ray diffraction measurements. The electrochemical behavior of the complex is also reported, and exhibits irreversible one electron redox process. Furthermore, the synthesized Cd(II) complex showed significant fluorescence property, and worked as a strong photocatalyst to degrade the Alizarin Red S dye (ARS) under visible light irradiation. The results obtained are excellent showing 82% (approximately) degradation of ARS dye in 30 h. [ABSTRACT FROM AUTHOR]

A dimethylformamide bound mononuclear dioxouranium(VI) salen based complex with propylene linkage is prepared from a salen ligand, H 2 L, 2,2-(1E,1E)-(2,2-dimethylpropane-1,3-diyl)bis(azanylylidene)bis(methanylylidene)diphenol. The structure of the reported uranyl complex is established by elemental analysis (C, H, N), FT-IR and NMR spectroscopic methods, and single crystal X-ray diffraction measurements. The X-ray diffraction analysis shows that the crystal is monoclinic with space group P2 1 /n (no. 14), a = 7.99198(6) Å, b = 12.14896(9) Å, c = 23.76987(19) Å, β = 97.4163(7)°. Furthermore, to obtain insights into the structure, DFT calculations have been made employing 6-31G (d,p) and GENECP basic sets. The findings obtained from the theoretical calculations are quite close with the results obtained from the experimental data. [ABSTRACT FROM AUTHOR]

Metal–organic frameworks (MOFs) are gaining considerable attention not only because of their diverse structures but also due to their interesting properties and potential applications. However, fabrication of MOFs with desired structures and properties remains a great challenge. In this study, a strategy based on ligand exchange via single-crystal-to-single-crystal (SCSC) transformation has been undertaken, which can be used to achieve MOFs not available by direct synthesis and also to enrich the family of isoreticular MOFs. Direct X-ray crystallographic observation provides undoubted evidence that the pyrazine (pyz) ligand in [Cu3(L)2(pyz)(H2O)] (L3− = [1,1′:3′,1′′-terphenyl]-4,4′′,5′-tricarboxylate) was replaced by its derivatives without damaging the framework. Furthermore, the catalytic and sorption properties of the MOFs are able to be fine-tuned by introducing definite substituent group decorated on the pore surface. Thus, it is expected that the ligand exchange will be powerful for replacing linker molecules with others having desirable substituents, and as a result to afford desired MOFs. [ABSTRACT FROM AUTHOR]

A Pd(II)-salen complex derived from salen ligand is reported. The reported complex is investigated by microanalyses (C, H, N), ESI-MS spectrometry, FT-IR, 1 H and 13 C NMR and UV/Vis spectroscopic studies. In addition, crystal structure measurement study has also been carried out in order to confirm the structure of Pd(II)-salen complex. In order to explore the insights into the structural bonding of the studied complex, computational measurements has been carried out. Combined topology and NBO studies were made to explore the nature of Pd O and Pd N bonding in the complex. The natural charges showed that the transfers of the negative charge from the ligand to palladium atom is at 1.4157–1.4312 e. Atom in a molecule (AIM) analysis showed the electron density (ρ(r) > 0.1) and its Laplacian ( ∇ 2 ρ(r) > 0). These topological parameters showed that covalent bonding interactions are dominant in Pd N and Pd O bonds. However, Pd N bonds have more covalent characters than Pd O bonds, which is further confirmed by the ratio of local electron potential energy density to the local electron kinetic energy density (|V(r)|/G(r)) found to be higher for Pd N bonds (1.1683–1.1993) as compared to Pd O bonds (1.0689–1.0926). AIM and NBO reveal that shorter Pd N and Pd O bonds have higher interaction energies (E int ) and hence higher bond covalence. [ABSTRACT FROM AUTHOR]

A novel ionic zinc salt based on alkyl amine is reported. The structure of the studied salt is established by crystal X-ray crystallography, FT-IR and NMR spectroscopy. Furthermore, Hirschfeld surface analyses of the studied salt have also been carried out. In addition, reported salt shows significant enzyme inhibition activity against acetylcholinesterase. [ABSTRACT FROM AUTHOR]

A series of two new Zn(II) complexes derived from 3-aminoquinoline are reported. The complexes were synthesized by the interaction of 3-aminoquinoline and Zn(II) ions in 2:1 molar ratio. The structure of synthesized complexes is investigated by elemental analyses, ESI-MS, FT-IR, 1 H and 13 C NMR and UV–Vis spectroscopic studies. A single crystal X-ray diffraction measurement study reveals tetrahedral geometry around the zinc ion, and existence as a neutral discrete molecule. [ABSTRACT FROM AUTHOR]

In this work, we report a series of benzimidazole derivatives synthesized from benzene-1,2-diamine and aryl-aldehydes at room temperature. The synthesized compounds have been characterized on the basis of elemental analysis and various spectroscopic studies viz., IR, 1 H- and 13 C-NMR, ESI-MS as well by X-ray single X-ray crystallographic study. Interaction of these compounds with CT-DNA has been examined with fluorescence experiments and showed significant binding ability. All the synthesized compounds have been screened for their antitumor activities against various human cancer cell lines viz., Human breast adenocarcinoma cell line (MCF-7), Human leukemia cell line (THP-1), Human prostate cancer cell lines (PC-3) and adenocarcinomic human alveolar basal epithelial cell lines (A-549). Interestingly, all the compounds showed significant anticancer activity. [ABSTRACT FROM AUTHOR]

• Synthesis of zinc complex derived from an antipyrene derivative. • Single crystal structure. • Spectroscopic studies. • Hirshfeld surface studies. A novel mononuclear zinc complex derived from a pyrazole-based ligand was studied. The structure of the complex was explored using C, H, N, FT-IR, NMR, and UV/Vis studies, thermogravimetric analysis, and single-crystal X-ray crystallography. The single XRD study shows the coordination of the zinc ion to the alkoxide oxygen atom, two chloride ions, and one additional oxygen atom from the ethanol molecule in the complex. The intermolecular interactions in the complex were investigated using Hirshfeld surface analysis and revealed that the H...H is the most important interaction, accounting for 45.9% of the overall crystal packing contribution of the complex. [ABSTRACT FROM AUTHOR]

Three diamine-bis(diphenylphosphinobutane)ruthenium(II) complexes, isolated from the reaction of [Cl 2 Ru(dppb)] with diamines viz., 2,2-dimethyl-1,3-diamnopropane, 1,2-diaminocyclohexane and 1,8-diaminonaphthalene are reported. The synthesized complexes have been characterized on the basis of various physico-chemical studies viz., EDX, IR, FAB-MS, UV/Vis, NMR, TG-DTG and EXAFS studies. 31 P NMR investigations confirm that the complex 3 is in cis form while the complexes 1–2 appear in trans form. The structure of complex 3 has been additionally determined by single crystal X-ray diffraction showing solvated dichloromethane. Furthermore, complex 3 crystallizes as monoclinic unit cell with P 2(1)/ n space group. [ABSTRACT FROM AUTHOR]

Two novel binuclear chiral anionic Zn(II) complexes, [Zn2LCl3]− (C2H5)3N+ 1 and [Zn2L(CH3COO)3]− (C2H5)3N+ 2 counterbalanced by triethyl ammonium cation, have been synthesized from ligand, 2,2′-((1E,1′E)-((1R,2R)-cyclohexane-1,2-diylbis(azanylylidene))bis(methanylylidene))dipheno, H2L. The ligand, H2L and its complexes are characterized by elemental analyses, IR, 1H and 13C NMR, ESI-MS, electronic and thermal studies. Complex 1 has been additionally characterized by single crystal X-ray diffraction studies and confirmed a slightly distorted tetragonal pyramid coordination environment in which both zinc atoms are five coordinated by two imine nitrogen atoms, two oxygen atoms and one chloride ion located at the polyhedron apex. Ligand, H2L and its Zn(II) complexes have been subjected to antiproliferative studies against HCT p53 wild type as well as HCT p53 null cell lines, and the results suggest complexes to be an effective antiproliferative agent against these cancer cell lines in comparison to ligand, H2L. Furthermore, DNA fragmentation studies revealed that Zn(II) complexes induce significant p53 independent apoptosis in cancer cell lines. [ABSTRACT FROM AUTHOR]

Abstract: A series of novel Cd(II) complexes incorporating ligand, di(2-pyridinyl)methanone N-(2-pyridinyl)hydrazone (DPMNPH), has been investigated. The ligand, DPMNPH, and its corresponding complexes have been characterized with the help of a number of techniques: microanalysis, FT-IR, 1H and 13C NMR, UV/vis spectroscopy, thermal studies and MS–FAB mass spectrometry. In addition, single crystal X-ray diffraction measurement studies are also employed in one of the complexes showing a distorted trigonal bipyramidal geometry. Furthermore, the existence of NH⋯Npy intramolecular hydrogen bonding interactions in the ligand and its corresponding complexes has also been reported. [Copyright &y& Elsevier]

Highlights: [•] Synthesis of Pd(II) complexes derived from (z)-2-((quinolin-3-ylimino)methyl)phenol. [•] Crystal structure of ligand, (z)-2-((quinolin-3-ylimino)methyl)phenol. [•] Hydrogenation of (E)-1-methyl-4-(2-nitrovinyl)benzene. [Copyright &y& Elsevier]

[Display omitted] • Binuclear zinc complex. • Crystal structure. • Tetrahedral geometry. • Square pyramidal geometry. • Theoretical studies. A new dinuclear zinc coordination complex with di(μ-alkoxido) bridge obtained from [[H 2 L = N,N-(salicyaldene)-1,3-diaminopropan-2-ol] was investigated by IR, 1H- &13C NMR spectroscopy. Single crystal X-ray analysis reveals that the Zn1 atom in the title complex is five coordinated and bound to two alkoxide atoms, two nitrogen atoms, and a chloride ion at apical position in distorted square pyramid geometry, while the second central cation, Zn2, is four coordinated and its O2Cl2 coordination environment is distorted tetrahedral. The single-crystal X-ray crystallographic measurements and DFT calculations reveal that the complex has a bowl-like structure. Hirschfeld surface analysis, energy frameworks QTAIM, NBO, and EDA analyses show clearly that the structure contains a variety of classical and non-classical interactions that help to extend the crystal net dimension. TGA is used to investigate the stability of the structure of the title complex. [ABSTRACT FROM AUTHOR]

Two novel complexes constructed from the interaction of pyrazole nucleating ligand with Cu(II) and Zn(II) ions coordinated by the imine nitrogen, carbonyl oxygen and phenolic oxygen of the ligand and chloride ion were investigated. Studied ligand and complexes showed significant antimicrobial activity when tested against P. aeroginosa , E. coli , P. dispersa , B. s ubtillis , A. niger , Rhizopus sp., F. oxysporum, P. notatatum microbial species The present study accounts for the construction of two novel complexes by the interaction of pyrazole nucleating ligand with Cu(II) (1) and Zn(II) (2) ions in 1:1 equivalent ratio, and their structural investigation by elemental analyses, FT-IR, NMR and thermal studies. Complex 1, additionally characterized by single crystal X-ray crystallography, reveals the coordination of the pyrazole nucleating ligand to the metal ions by the imine nitrogen, carbonyl oxygen and phenolic oxygen of the ligand and chloride ion. Furthermore, the coordination environment of the central atom adopts slightly distorted square-planar geometry with sum of interbond angles equal to 701.49°. The analysis of C N bond lengths shows that the double bond is localised within imine moiety and respective bonds shows considerable degree of delocalisation within pyrazole ring. The mixed basis set 6-311G(d) and LANL2DZ with B3LYP functional is applied for DFT calculation to determine the bonding insights into the structure of the complex. Natural Population Analysis (NPA) is also carried out to define the nature of the charge on copper atom in complex 1. In addition, Hirshfeld surface analysis is also carried out to know the various intermolecular interactions. The ligand and its complexes were evaluated against Pseudomonas aeruginosa , Escherichia coli , Shigella sonnei , Bacillus subtilis , Aspergillus niger , Aspergillus flavus , Fusarium oxysporum, Penicillium notatum microbial species, and showed significant effects on the tested microbes. [ABSTRACT FROM AUTHOR]

A novel dinuclear uranyl coordination compound with the 1,3-bis(2-oxy-3-methoxybenzylidene)propan-2-olate moiety was synthesized and structurally investigated. The compound exhibited excellent fluorescence properties in water and displayed effective sensing behavior for Pb2+ ions and cefuroxime (an antibiotic). • Dinuclear uranyl coordination compound. • X-ray crystal structure. • Photoluminescence. • Detection of Pb(II) ions. • Detection of cefuroxime (antibiotic). The presence of Pb(II) ions and antibiotics in water beyond the permissible limits are among the leading factors causing water pollution. Therefore, their identification is quite necessary. In this article, we are concerned with a new dinuclear uranyl coordination compound holding a 1,3-bis(2-oxy-3-methoxybenzylidene)propan-2-olate moiety, in which each uranyl ion is seven coordinated. To obtain additional insights into the structure, DFT analyses were performed. Furthermore, Hirshfeld surface analysis was also recorded to determine the various intermolecular interactions in the studied coordination compound. The studied dinuclear uranyl coordination compound exhibited excellent fluorescence properties in water making it a promising candidate for sensing Pb(II) ions and antibiotics. The results suggest the studied compound has a high sensitivity for Pb(II) ions and the antibiotic Cefuroxime, with detection limits of 44.7 and 175 nM, respectively. [ABSTRACT FROM AUTHOR]

Abstract A novel series of complexes of the type, [ML 2 ].nH 2 O, [where L = 2-(α-methyl salicylidene–2′-imino) aminobenzo thiazole (HMAB), 2-(α-phenyl salicylidene–2′-imino) aminobenzo thiazole (HPAB), 2-(o-Vanillidene–2′-imino) amino benzothiazole (HVAB)] have been reported. These Schiff bases and their transition metal complexes were fully characterized by several physico-chemical and spectral techniques, which revealed the tridentate chelation of ligand. The DFT calculations of these reported compounds were made to obtain bonding inside the structure by GAUSSIAN 03 programme platforms. The QSAR study was performed by HyperChem Professional 8.0.3 software to explain the biological effeteness of the ligands. A docking analysis using the AutoDock Vina software was carried out to understand the binding pattern of the investigated compounds towards target proteins CYP121 and CYP51 from Mycobacterium tuberculosis. Furthermore, all the compounds have been reported to exhibit significant antifungal activity when tested against Aspergillus flavus and Aspergillus niger. Graphical abstract Image Highlights • Schiff base ligands are prepared from 2-hydrazinobenzothiazole. • The metal complexes are synthesized and characterised by spectroscopic, thermal and X.R.D. powder pattern. • Molecular modelling of the ligands and their Cu & Zn complexes are made to understand the mode of bonding. • Molecular docking, QSAR and antifungal study were ascertained to verify the bio-potency of the compounds. [ABSTRACT FROM AUTHOR]

A novel 1D oxalato-bridged Co(II) coordination polymer has been synthesized and characterized. [Display omitted] • A novel 1D Co(II) oxalate coordination polymer, (C 7 H 11 N 2) 2 [Co(C 2 O 4) 2 ]·5H 2 O (1) has been obtained. • The structure of salt 1 features chains of the [Co(C 2 O 4) 2 ]2− anionic complexes. • Hydrogen bonded water molecules link chains of complex anions. • Cohesion of the framework is ensured by hydrogen bonding and π–π stacking interactions. • At low temperatures, salt 1 exhibits an antiferromagnetic behavior. A Co(II) oxalate coordination polymer, (C 7 H 11 N 2) 2 [Co(C 2 O 4) 2 ]·5H 2 O (1) (C 7 H 11 N 2 + = 2-amino-4,6-dimethylpyridinium cation), has been synthesized and characterized by elemental and thermal analyses, FT-IR and UV/Vis spectroscopies, powder X-ray diffraction (PXRD), single-crystal X-ray diffraction and variable temperature magnetic susceptibility measurements. Compound 1 is a polymerized organic–inorganic hybrid salt, the asymmetric unit of which consists of one Co(II) ion, one bidentate C 2 O 4 2− ligand, two halves of bidentate C 2 O 4 2− ligands, two 2-amino-4,6-dimethylpyridinium C 7 H 11 N 2 + cations and five crystal water molecules. Each CoII center is six-coordinated in a distorted octahedral geometry fulfilled by six oxygen atoms from three chelating C 2 O 4 2− ligands. The [Co(C 2 O 4) 2 ]2− ions act as complex ligands and efficiently bridge neighboring Co2+ ions, forming chains of complex anions linked by hydrogen bonded water molecules. Hydrogen bonding interactions of the type O H∙∙∙O and N H∙∙∙O along with π–π stacking interactions between pyridine rings contribute to the stabilization of the 3D supramolecular framework. Temperature-dependence magnetic moment (µ) collected under zero-field cooled (ZFC) and field-cooled (FC) conditions revealed weak antiferromagnetic ordering at low temperatures. [ABSTRACT FROM AUTHOR]

• A high-spin Co(III) coordination polymer (H 3 O) 0.6 [Ag 2.4 Co(C 2 O 4) 3 ]⋅6H 2 O (1) has been synthesized. • 1 crystallizes in the monoclinic system, space group I 2/a. • 1 is characterized by an anionic silver-deficient [Ag 2.4 Co(C 2 O 4) 3 ]0.6− host lattice framework. • Isolated nanochannels host highly disordered water molecules carrying protons. • At low temperatures, 1 shows robust antiferromagnetic behavior. A novel cobalt(III) salt, (H 3 O) 0.6 [Ag 2.4 Co(C 2 O 4) 3 ]·6H 2 O (1), a member of the rare paramagnetic CoIII-open framework materials, has been synthesized in water and characterized by standard methods, including elemental and thermal analyses, IR, UV-Vis and EDX spectroscopies, and single-crystal X-ray diffraction. Compound 1 crystallizes in the monoclinic I 2/a space group. In the crystal structure, the Co(III) centers are pseudo-octahedrally chelated by three oxalato ligands with usual propeller orientation. The structure can be best described as an anionic silver-deficient oxalatocobaltate(III) [Ag 2.4 Co(C 2 O 4) 3 ]0.6- framework with isolated nanochannels parallel to the a axis, hosting highly disordered water molecules carrying protons (hydronium ions). Thermal analysis showed significant weight losses corresponding to the elimination of crystal water molecules followed by the decomposition of the network. Temperature-dependence susceptibility measurements investigated in the temperature range 2–300 K revealed antiferromagnetic ordering at low temperatures (T ≤ 25 K), the Curie–Weiss constants being C = 1.60 emu Oe−1 K and θ = -50 K. The nanochanneled silver-deficient compound (H 3 O) 0.6 [Ag 2.4 Co(C 2 O 4) 3 ]⋅6H 2 O was obtained and its magnetic properties have been investigated. [Display omitted] [ABSTRACT FROM AUTHOR]

A new Co(II) complex with an acesulfame-based ligand and square pyramidal geometry has been investigated. Hirshfeld Surface analyses were also performed to know about various bonding interactions. The title complex is explored for Hirshfeld Surface analyses to know various interactions. In addition, solvatochromism and molecular docking studies has also been recorded. [Display omitted] A novel acesulfame based Co(II) complex, [Co(acs) 2 (abz) 2 ].C 2 H 4 O, was prepared and structurally elucidated by single crystal X-ray crystallography, UV–Vis, FT-IR spectroscopy and thermal analysis. It is worth mentioning that it is the first acesulfame- based complex documented to date that has a square pyramidal geometry. In addition, the connection of various vibrational frequencies with the crystal structure was also investigated. The studied Co(II) complex shows solvatochromic characteristics in solvent with varying donor numbers, such as dimethylformamide, acetaldehyde, and 1,2-dichloroethane. The N H···O hydrogen bonds stabilize the crystal packing of Co(acs) 2 (abz) 2 ].C 2 H 4 O. The contribution of interactions involving the atoms of the [Co(acs) 2 (abz) 2 ].C 2 H 4 O complex was further investigated using fingerprint plots and Hirshfeld surface analysis with d norm mapping. However, the most significant contributions to the Hirshfeld surface come from H∙∙∙H (37.1%), C∙∙∙H/H∙∙∙C (18.3%) and O∙∙∙H/H∙∙∙O (33.5%). Furthermore, AutoDock Vina was used to explore the molecular docking interactions of [Co(acs) 2 (abz) 2 ].C 2 H 4 O within the CA IX receptor (PDB: 5DVX) using in-silico simulations. [ABSTRACT FROM AUTHOR]

Abstract: The Schiff base ligand, N,N′-bis-(2-thiophenecarboxaldimine)-3,3′-diaminobenzidine (L) obtained from condensation of 2-thiophenecarboxaldehyde and 3,3′-diaminobenzidine, was used to synthesize the complexes of type, [M2L2]Cl4 [M=Co(II), Ni(II), Cu(II), Cd(II) and Hg(II)]. The newly synthesized ligand (L) was characterized on the basis of the results of elemental analysis, FT-IR, 1H NMR, 13C NMR, mass spectroscopic studies and single crystal X-ray crystallography. The characteristic resonance signals in 1H NMR and 13C NMR spectra indicated the presence of azomethine group as a result of condensation reaction. The stoichiometry, bonding and stereochemistries of complexes were ascertained on the basis of results of elemental analysis, magnetic susceptibility measurements, molar conductance and spectroscopic studies viz., FT-IR, 1H and 13C NMR, UV–vis and EPR. EPR, UV–vis and magnetic moment data revealed an octahedral geometry for complexes with distortion in Cu(II) complex and conductivity data show 1:2 electrolytic nature of complexes. Absoption and fluorescence spectroscopic studies supported that Schiff base ligand L and its Co(II), Ni(II) and Cu(II) complexes exhibited significant binding to calf thymus DNA. The complexes exhibited higher affinity to calf thymus DNA than the free Schiff base ligand L. [Copyright &y& Elsevier]

The NMR spectra of five diplatinum(II) complexes, Pt(μ -Cl)(arylolefin)] 2 (1 – 5, arylolefin: Eug, i PrEug, Meug, EtEug, Saf)), in CDCl 3 revealed that complexes 1–5 separated in solid state as obtained from the reaction of K[PtCl 3 (arylolefinH)] with Ag 2 O in the mixture of alcohol-water. However, the coordinating solvent CD 3 CN easily cleaves the complexes 1-5 to produce monoplatinum complexes. We also reported a crystal structure of mononuclear platinum complex obtained from the re-crystallization of complex 5 in acetonitrile. DFT calculations are carried out to know the information about the structural parameter and stability of mononuclear platinum complexes. In addition, Hirshfeld surface analysis is also carried out to investigate various intermolecular interactions in the mononuclear platinum complex. [Display omitted] • Platinum complexes. • NMR studies. • Crystal Structure. • DFT studies. • Hirshfeld surface analysis. The NMR spectra of five diplatinum(II) complexes, Pt(μ -Cl)(arylolefin)] 2 [arylolefin = Eug (1), i PrEug (2), Meug (3), EtEug (4), Saf (5)], in CDCl 3 are studied. All the five complexes are formed by the reaction of K[PtCl 3 (arylolefinH)] with Ag 2 O in the mixture of alcohol-water. A mononuclear platinum complex, PtCl(Saf)(CH 3 CN)], which is formed by the crystallization of a dimeric complex 5 in acetonitrile is also investiated. The mononuclear platinum complex is characterized by elemental analysis, ESI mass spectrometry, infrared and NMR spectroscopic studies and single crystal X-ray crystallography. The single X-ray crystal structure reveals the coordination of Pt(II) ion to Saf via C = C allyl and the carbon of the benzene ring. DFT calculations are also performed to collect information about the structural parameter and stability of mononuclear platinum complexes. The findings reveal that the theoretical data agree with the experimental findings of single crystal X-ray structure. In addition, Hirshfeld surface analysis is also carried out to investigate various intermolecular interactions in the crystal structure of mononuclear platinum complex. [ABSTRACT FROM AUTHOR]

• Five bis(acylthiourea) derivatives were synthesized and characterized. • Molecular structures of the compounds were confirmed by crystallographic study. • Surface properties, and inter-molecular interactions were studied. • The bis(acylthiourea) compounds acted as several enzyme inhibitors. A series of bis(acylthiourea) compounds was synthesized and characterized by various spectroscopic and analytical methods. The structures of the three compounds were determined by X-ray crystallographic method and refined to good R factors. Surface properties, and intermolecular interactions were studied by Hirshfeld surface analysis. The binding data revealed urease as one of the enzyme targets for the bis(acylthiourea) derivatives. As thiourea derivatives possess various pharmacological properties like anticancer, anti-inflammatory, antibacterial and antiviral, we have attempted to understand the binding potential of the bis(acylthiourea) derivatives with VEGFR2, EGFR (anticancer targets) and SARS-CoV-2 main protease (antiviral target) in addition to urease (antibacterial target) through in silico molecular docking tool. The results revealed good binding potential of the compounds with these enzyme targets. New bis(acylthiourea) compounds were synthesized and characterized. The binding potential of the compounds with urease, VEGFR, EGFR and SARS-CoV-2 main protease was studied through in silico molecular docking. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis of a hetero-trinuclear Fe(III)/Mn(III) complex. • Single crystal structure. • Hirschfel surface analyses. • Role of the complex as mediators for the electron transfer between the laccase and the electrode. • Molecular docking studies. A novel hetero-trinuclear Fe(III)/Mn(III) complex derived from a salen ligand has been investigated using elemental analysis, infrared spectroscopy, and single-crystal X-ray crystallography. The studied complex crystallized as orthorhombic with the Mn(III) ion coordinated in the equatorial plane by the phenolate O and imine N atoms of the ligand. Two axial positions are taken up by an O atom from water and a N atom from the cyanide group. The [Fe(CN) 6 ] core in the crystal structure links the two [Mn(salen)(H 2 O)] moieties together. In addition, the isolated complexes have been utilized as mediators for the electron transfer between the laccase and the electrode. Moreover, using structural data for the laccase, computational docking simulations were also performed towards the hydrophobic pocket on the surface of the laccase to determine how the complex behaved in the vicinity of a so-called hydrophobic pocket on the surface outside of the Type-1 site. Additionally, the parameters of mediator concentration, temperature, and electrode conditions (CNT, MXene) were used to investigate the electron transfer mechanism. [Display omitted] [ABSTRACT FROM AUTHOR]

• A novel (CH 6 N 3) 2 [Fe(C 2 O 4) 2 (H 2 O)Cl] (1) has been synthesized. • Pillars of [Fe(C 2 O 4) 2 (H 2 O)Cl]2– anions and guanidinium cations are formed in 1. • The EPR spectrum of 1 confirms the Fe(III) oxidation state in an octahedral environment. • Compound 1 exhibits weak antiferromagnetic interactions at low temperatures. • Hirshfeld surface and fingerprint plot represent the molecular interactions. A new organic-inorganic hybrid salt (CH 6 N 3) 2 [Fe(C 2 O 4) 2 (H 2 O)Cl] (1) (CH 6 N 3 + = guanidinium cation) has been synthesized and characterized by elemental and thermal analyses, IR spectroscopy, single-crystal X-ray diffraction, EPR, SQUID magnetometry and Hirshfeld surface analysis. The asymmetric unit of salt 1 consists of one [Fe(C 2 O 4) 2 (H 2 O)Cl]2– complex anion and two protonated guanidine molecules 2 CH 6 N 3 +. The FeIII ion in the complex anion shows a distorted octahedral coordination environment, with four O atoms from two chelating oxalate dianions, one O atom from a water molecule and one Cl− anion. A packing diagram of 1 highlights pillars of the [Fe(C 2 O 4) 2 (H 2 O)Cl]2– complex anions and guanidinium CH 6 N 3 + cations along the crystallographic a axis. These ionic entities are connected via intermolecular O–H···O, N–H···O and N–H···Cl hydrogen bonds into a three-dimensional network. Investigation of the thermal behavior of the compound confirmed its anhydrous character. The EPR spectrum of 1 corresponds to the Fe(III) oxidation state in an octahedral environment. The magnetic susceptibility measurements in the 2–300 K temperature range revealed weak antiferromagnetic interactions in salt 1. Hirshfeld surface analysis has also been evaluated to reveal various intermolecular interactions in 1. A bis(oxalato)ferrate(III) salt templated by guanidinium cations was synthesized and characterized. Magnetic susceptibility measurements revealed weak antiferromagnetic interactions between the localized Fe moments at low temperatures. [Display omitted] [ABSTRACT FROM AUTHOR]

• Highly functionalized α,β-unsaturated carbonyl compounds were achieved in good yields. • Molecular structure was elucidated by NMR spectroscopic and X-ray crystallographic studies. • Molecular packing was performed to determine different intermolecular contacts using Hirshfeld analysis. • DFT calculations are used in order to predict the electronic properties of studied compounds. Highly functionalized N -1-(2-pyridinylmethyl)-3,5-bis[(E)-methoxy/fluorophenylmethylidene]-tetrahydro-4(1 H)-pyridinones (5a and 5b) have been synthesized in good yields. The molecular structure of the synthesized compounds was elucidated by NMR spectroscopy and further confirmed by single crystal X-ray crystallographic studies. The Hirshfeld analysis reveals that the molecular packing of 5a is mainly controlled by N...H (4.9%), C...H (30.6%) and H...H (52.4%) contacts whereas the molecules are packed by strong F...H (16.8−16.9 %), N...H (5.4%) and O...H (5.2−5.4%) as well as weak C...C (3.9−4.5%), H...H (39.7−39.9%) and C...H (24.8−25.8%) contacts in 5b. DFT calculations are used in order to predict the electronic properties of studied compounds. The NMR data obtained experimentally correlated well with the calculated findings. Highly functionalized α,β-unsaturated carbonyl compounds have been achieved in good yields. Structural elucidation was accomplished with the help of NMR spectroscopy and X-ray crystallographic studies. Molecular packing was performed to determine the different intermolecular contacts using Hirshfeld topology analysis. DFT calculations were also performed to evaluate the structural aspects of these compounds. Image, graphical abstract [ABSTRACT FROM AUTHOR]