Experimental and theoretical studies on (2E,5E)-2,5-bis(2-methoxybenzylidene)cyclopentanone: Structural, electrochemical, spectroscopic features, solid-state interactions, molecular docking and adsorption studies onto 2D carbon nanomaterials

XRD, Spectroscopic characterization (FT-IR, UV–Vis), Hirshfeld surface analysis and chemical activity of (E)-benzyl 2-((2S,3S,4R)-2,3,4-tris(benzyloxy)hex-5-enylidene) hydrazinecarboxylate

Theoretical (Hirshfeld surface, molecular docking, structural, electronic properties, NBO and NLO analyses) and spectroscopic studies of 6-chloro-2-oxindole in monomeric and dimeric forms

Synthesis, characterization, crystal structures, Hirshfeld surface analysis and DFT computational studies of new Schiff Bases derived from Phenylhydrazine

Two new coordination polymers, namely poly[[(3-aminopyrazin-4-ium-2-carboxylate-κ2N1,O)di-μ-chlorido-cadmium(II)] monohydrate], {[CdCl2(C5H5N3O2)]·H2O}n, (1), and poly[2-amino-3-carboxypyrazin-1-ium [(3-aminopyrazine-2-carboxylato-κ2N1,O)di-μ-chlorido-cadmium(II)] monohydrate], {(C5H6N3O2)[Cd(C5H4N3O2)Cl2]·H2O}n, (2), have been synthesized from the reaction of cadmium(II) chloride and 3-aminopyrazine-2-carboxylic acid (Hapca) under mild conditions in acidic media. The two coordination polymers have been characterized by single-crystal X-ray diffraction and show chloride-bridged zigzag chains with octahedrally coordinated metal ions, where Hapca acts as a bidentate ligand via the π-conjugated N atom and a carboxylate O atom. The chains are further interconnected via noncovalent interactions into three-dimensional supramolecular networks. The dominant H...O and H...Cl interactions for both compounds were quantified using Hirshfeld surface analysis. The thermal stability and topological analysis of the two-dimensional networks of (1) and (2) are also discussed.

Herein, a new Ni(II) carboxylate polymer, [Ni(Pyr).4H 2 O]Phth , is synthesized by the reaction of NiSO 4 .7H 2 O with equimolar amounts of phthalic acid (PhthH 2 ) as the counter-anion and pyrazine (Pyr) as an ancillary ligand in aqueous media. The crystal structure of [Ni(Pyr).4H 2 O]Phth is investigated by single crystal X-rays diffraction analysis, which inferred the ionic nature of the complex. In cation, the Ni-center is coordinated by two pyrazine rings and four water molecules to form an octahedral coordination geometry. The crystal structure exists as a one-dimensional polymeric structure. The crystal packing is stabilized by OH O and CH O bonding. The non-covalent interactions are investigated by Hirshfeld surface analysis. The enrichment ratio delivers the tendency of the interaction of the pair of chemical moieties, which are involved in the packing of crystals. Moreover, void analysis is executed to look at the packing efficiency, which helps in predicting the mechanical response of the compound.

Synthesis, characterization, crystal structure, Hirshfeld surface analysis, antioxidant properties and DFT calculations of a novel pyrazole derivative: Ethyl 1-(2,4-dimethylphenyl)-3-methyl-5-phenyl-1H-pyrazole-4-carboxylate

Reactions of Ru3(CO)12 with 1,5-bis(diphenylphosphino)pentane: Synthesis, characterization, crystal structure, Hirshfeld surface and QTAIM Analysis of Ru3(CO)10(µ-dpppe)

Novel cobalt complexes of pyridine-based NNS donor thiosemicarbazones: Synthesis, X-ray characterization, DFT calculations, Hirshfeld surface analysis, and molecular docking study

Synthesis, crystal structure, Hirshfeld surface analysis and frontier molecular orbital analysis of 2-((2-hydroxynaphthalen-1-yl)methylene)hydrazinecarbothioamide

Sonication-assisted synthesis of new Schiff bases derived from 3-ethoxysalicylaldehyde: Crystal structure determination, Hirshfeld surface analysis, theoretical calculations and spectroscopic studies

Synthesis, single crystal structure determinations, Hirshfeld surface analysis, crystal voids, interaction energies, and density functional theory studies of functionalized 1,3-thiazoles

Synthesis, spectroscopic, topological, hirshfeld surface analysis, and anti-covid-19 molecular docking investigation of isopropyl 1-benzoyl-4-(benzoyloxy)-2,6-diphenyl-1,2,5,6-tetrahydropyridine-3-carboxylate

Theoretical studies, Hirshfeld surface analysis, and crystal structure determination of a newly synthesized benzothiazole copper(II) complex

A new one-dimensional thiocyanate-bridged cobalt(III) Schiff base complex, namely, catena-poly[[[4-bromo-2-((Z)-{[2-(thiophen-2-yl)ethyl]imino}methyl)phenolato-κ2N,O]cobalt(III)]-μ-thiocyanato-κ2N:S], [Co(SCN)(C13H11BrNOS)2]n or [Co(μ1,3-SCN)L2]n (1), where HL is 4-bromo-2-((Z)-{[2-(thiophene-2-yl)ethyl]imino}methyl)phenol, a bidentate Schiff base prepared from the condensation reaction of 5-bromosalicylaldehyde and 2-(thiophen-2-yl)ethylamine, has been synthesized by stirring Co(ClO4)2·6H2O, the Schiff base HL and ammonium thiocyanate (in a 1:2:1 molar ratio) in ethanol medium. The complex was characterized by FT-IR, electronic spectra and single-crystal X-ray diffraction (SC-XRD) studies. The SC-XRD data suggest that the compound crystallizes in the orthorhombic space group Pca21. The CoIII ion in 1 adopts a distorted octahedral geometry, the metal sites being six-coordinated by one thiocyanate N atom and one thiocyanate S atom in apical positions, and by two imine N atoms and two phenolate O atoms from two anionic L- ligands which form the basal plane. The thiocyanate ligand acts as a μ-1,3 bridge, joining neighbouring CoIII atoms and forming a uniform zigzag one-dimensional polymeric chain. The crystallographic data were also used in the Hirshfeld surface (HS) analysis, which aimed to investigate the nature and quantitative significance of any noncovalent intermolecular interactions inside the crystal lattice. The crystal void parameters have also been computed and show the molecules to be tightly packed.

The supramolecular hybrid inorganic–organic l-argininato-based copper(II) materials – preparation, structural, spectroscopic and thermal properties