Published in Journal of Structural Chemistry
Double molybdates of indium and scandium with alluaudite structure are prepared by the solid-phase synthesis method. The crystal structure of the indium containing compound is refined and optical characteristics of Na5R(Mo04)4(R = Sc, In) are determined. Electronic structures of Na5R(Mo04)4(R = Sc, In) molybdates are studied within the ab initio me...
Published in Journal of Structural Chemistry
The structures of three ionic compounds of levofloxacin (LevoH or Ci18H20FN3O4) − LevoH3[CoCl4]-H2O (I), LevoH3[ZnBr4]·H2O (II), LevoH3[CuBr4]-H2O·(III) are determined. The crystals of I-III are monoclinic; in compound III, the particles are packed so that the direction of the screw axis does not coincide with the largest unit cell parameter. The a...
Published in Journal of Structural Chemistry
Copper bis(acetylacetonate) is studied using mass spectrometry taking account of the natural isotopic composition of the metal. Valid data are obtained for the intensity of copper cations in the mass spectrum, which are confirmed by expected intensity ratios of copper-containing signals in the form of doublets. A new scheme for the main directions ...
Published in Journal of Structural Chemistry
In this paper, bis-monodentate Schiff base ligand (2,4-Cl-ba)2bn and its 1D copper(I) coordination polymer [Cu2(μ-(2,4-Cl-ba)2bn)(μ-I2)]n are synthesized and characterized by the elemental analysis (CHN), FT-IR and 1H NMR spectroscopy. Their crystal structure is determined from the single crystal X-ray diffraction analysis. The thermal behavior of ...
Published in Journal of Structural Chemistry
Structural and electronic properties, Fermi surface topology, and chemical bonding features in layered 1111-oxyarsenides LaRhAsO and LaIrAsO are studied and compared using ab initio simulations. The nonmagnetic metal LaIrAsO is found to be weakly sensitive to both electronic and hole doping. However, the Rh-containing phase is predicted to exhibit ...
Published in Journal of Structural Chemistry
Three-component condensation of benzylideneacetone, ethyl acetoacetate, and malononitrile in the 1:1:1 molar ratio, respectively, in the presence of equimolar quantities of piperidine and glacial acetic acid is studied. The crystal structure of the reaction product (ethyl-2-dicyanomethylene-4-methyl-6-phenyl-3-cyclohexene-1-carboxylate) determined ...
Published in Journal of Structural Chemistry
This study presents a computational investigation of p-phenylenediamine (PPD) interaction with 3,5-dinitrosalicylic acid (DNS) within PPD/DNS charge transfer (CT) complex. All calculations were performed by M06-2X/6-311+G(d,p) levels of theory in vacuum, water and methanol. EDA analysis was used to control the complexation process and suggested tha...
Published in Journal of Structural Chemistry
A dinuclear paddle-wheel Cu(II) complex [Cu2(L)4(H2O)2]·2H2O (1) [HL=2-(methoxycarbonyl)benzoic acid)] is crystallized and characterized by spectral and magnetic analyses and single crystal X-ray crystallography. Single crystal XRD reveals that the complex crystallizes in the triclinic P-1 space group and has a square pyramidal environment around e...
Published in Journal of Structural Chemistry
A method to construct an atomic model of bundles consisting of single-wall carbon nanotubes with different diameters is proposed. It takes into account the appearing distortions of the close packing and helps calculate X-ray diffraction patterns by the Debye scattering equation. This method is demonstrated on a Tuball™(OCSiAl) sample. Its applicati...
Published in Journal of Structural Chemistry
6-(2-Fluorophenyl)-N-(p-tolyl)imidazo[1,2-a]pyridine-2-carboxamide is an organic intermediate having both functions of azabicyclo and amide groups. In this paper, the title compound is obtained by the ring closure reaction, the Suzuki reaction, the hydrolysis and amidation reactions. The structure of the compound is confirmed by FT-IR, lH NMR, 13C ...
