Published in Journal of Structural Chemistry
AbstractThe clusters InxO (x = 2, 3) and In4O0/—1 arestudied using density functional theory (B3PW91). The global minima contain linear di-coordinated, T-shape tri-coordinated, and planar tetra-coordinated oxygen atoms for In2O, In3O, and In4O, respectively. 18-valence electrons contribute to square structure of In4O. Excitingly, 19-valence electro...
Published in Journal of Structural Chemistry
AbstractNew phenolate and azide bridged tetranuclear zinc(II) complex [Zn4Br2L2(μ1,1-N3)2] (1) and new mononuclear copper(II) complex [CuL] (2), where L is the dianionic form of N,N′-bis(5-methylsalicylidene)-1,3-propanediamine (H2L), are synthesized and characterized. The complexes are characterized by elemental analyses, IR, UV-Vis spectra, molar...
Published in Journal of Structural Chemistry
AbstractA new lanthanum complex with 2,5-bis((3-carboxylphenyl)amino)terephthalic acid is synthesized by a solvent thermal reaction. The La(III) complex monomer forms a chain by hydrogen bonding. The interaction mode of the complex with DNA is studied by fluorescence spectroscopy, and the result match the molecular docking test, the complex binds t...
Published in Journal of Structural Chemistry
AbstractThe [Ni(1,3-bdc)(L)(H2O)2]n·2nH2O (1) coordination polymer (1,3-H2bdc = 1,3-benzenedicarboxylic acid, L = 4,4′-N,N′-bis(3-pyridylformamide)diphenyl ether) is hydrothermally synthesized and structurally characterized by single crystal X-ray diffraction and UV-Vis spectroscopy. The single crystal X-ray diffraction analysis reveals that each n...
Published in Journal of Structural Chemistry
AbstractBithiazole is considered as a domain of bleomycin which is countered as a chemotherapeutic drug to treat many types of cancer. Hence, the trend towards the design of model compounds containing the bithiazole moiety is increased recently. In this regard, the 2,2′-diamino-5,5′-dimethyl-4,4′-bithiazole organic ligand (L) is synthesized via a c...
Published in Journal of Structural Chemistry
AbstractWe report a detailed description of the algorithm and the PC software to study molecular dynamics of lanthanide paramagnetic complexes by dynamic NMR using a signal-shape analysis procedure that takes into account the temperature change of lanthanide-induced shifts. As an example of applying this algorithm, we study the processes of conform...
Published in Journal of Structural Chemistry
AbstractFour novel rhenium cluster complexes with the general formula trans-[Re6Q8(ppy)4X2]·n(ppy) (Q = S, Se; X = Cl, Br; ppy = 4-phenylpyridine) are obtained by the interaction of salts Csn[Re6Q8X6]·2H2O (Q = S, n = 4; Q = Se, n = 3; X = Cl or Br) with a 4-phenylpyridine melt. The single-crystal XRD study shows that the structures of these compou...
Published in Journal of Structural Chemistry
AbstractThe crystallographic analysis of three modifications of CaCO3 – rhombohedral calcite (\documentclass[12pt]{minimal} \usepackage{amsmath} \usepackage{wasysym} \usepackage{amsfonts} \usepackage{amssymb} \usepackage{amsbsy} \usepackage{mathrsfs} \usepackage{upgreek} \setlength{\oddsidemargin}{-69pt} \begin{document}$$R\bar{3}c$$\end{document})...
Published in Journal of Structural Chemistry
AbstractReactions of solutions of 1,1′-(alkane-1,х-diyl)-bis(pyridinium) dibromides ((PyCx)Br2) with 1M Br2 in HBr result in the formation of tribromides (PyCx)(Br3)2 (x = 3 (1), 4 (2), 5 (3)) and pentabromide (PyC6)(Br5)2 (4). Their structures are investigated by X-ray crystallography. The structure of 4 contains noncovalent Br⋯Br interactions lin...
Published in Journal of Structural Chemistry
AbstractElectronic and vibrational structures of hypothetical crystals BeC–V2 (V = N, P, As, Sb) with chalcopyrite structure are studied. Energy and phonon band spectra, valence electron deformation density maps, frequencies of optical vibrations, elastic constants, elastic moduli, microhardnesses, and Grüneisen parameters are calculated within the...
