Multi-vanadate Compounds Preparation, Characterization And Crystal Structure

A series of derivatives of polyvanadate compounds and their complexes were synthesized. Their structures were characterized by IR, UV-vis spectroscopy, ICP and TG/DTA. Three typical crystal structure , which are mononuclear six-coordinate vanadium supramolecular compound, decavanadate compounds and a novel vanadium phosphate compound containing two kinds of ellipsoidal cage, have been studied by single crystal diffraction. On the basis, the frontier molecular orbitals, charge distribution, Fukui function, vibration frequencies and thermodynamics functions of the four kinds of structures were calculated with ab initio method using DMoB module of Materials studio software package. The decavanadate complexes include a new decavanadate ammonium hexahydrate, two decavanadate charge transfer salts, in which one is combined with manganese hexahydrate and the other is combined with nickel hexahydrate. The relationship between structure and reactive condition were investigated in this paper, and the results show that the types of acids affect the configuration of polyvanadate compounds.The nonlinear optical properties of a series of bibenzo five-membered rings containing nitrogen have been investigated in this paper. The molecular geometries were optimized with ab initio HF method at 6-31G level using Gaussian 98W software package, and the second order nonlinear optical hyperpolarizability values, Po, of the best structure was calculated to be 31.9 X l(T30esu with couple perturbed Hartree Fock, which is larger than that of urea(0.14 X 10~30esu) by more than 200 times.