Structural elucidation, theoretical investigation using DFT calculations, thermal and dielectric analyses of new zinc(II) based inorganic-organic hybrid

A novel interesting d(10) metal hybrid, [1,2-C6H10(NH3)(2)] ZnCl4; 1,2-diammoniumcyclohexane tetrachlorozincate(II) was grown, structurally characterized and their vibrational as well as thermal and dielectric proprieties were studied. A preliminary single crystal X-ray diffraction structural analysis has revealed that the latter crystallizes in the monoclinic system (space group C2/c). Its unit cell dimensions are a = 32.394(9)angstrom, b = 12.217(4)angstrom, c = 10.175(3)angstrom, ss = 97.852(13)degrees with Z = 12 and the refinement converged to R = 0.034 and omega R = 0.065. Hirshfeld surface analyses, especially d(norm) surface and fingerprint plots were used for decoding intermolecular interactions in the crystal network. The optimized geometric parameters, normal mode frequencies and corresponding vibrational assignments of the present compound were theoretically examined by the DFT/B3LYP method with the LanL2DZ basis set. The thermal and dielectric analyses suggested the presence of ferroelectric phase transition at 314 K. (C) 2016 Chinese Chemical Society and Institute of Materia Medica, Chinese Academy of Medical Sciences. Published by Elsevier B.V. All rights reserved.