Author(s):
R.C. Maurya, A.K. Sharma, P.K. Vishwkarma, J.M. Mir, B.A. Malik, D.K. Rajak
Email(s):
remaurya@gmail.com
Address:
*Coordination. Bioinorganic and Computational Chemistry Laboratory Department of P. G. Studies and Research in Chemistry and Pharmacy, R.D, University, Jabalpur 482 001, M.P., India
Published In:
Volume - 28,
Issue - 1,
Year - 2015
DOI:
Not Available
ABSTRACT:
Two Schiff base complexes of oxovanadium(V) of the general composition [VO(L)H2O)), where LH2 = bmpph glsH2, or ampph-glsH2, have been synthesized by the reaction Voso, 5H,0 the said ligands in aqueous-ethanol medium. The thermal decomposition processes of one of the complexes. [vo(bumpph-gls)(H,O)) are discussed and the order of reaction (n), the activation energies (E), the pre-exponential factor (A), have been calculated from thermogravimetric (TG) and differential thermogravimetric (DTG) curves. Molecular geometry optimizations, molecular electrostatic surface potentials (MESP), vibrational frequencies calculations, natural atomic charge analysis and calculations of molecular energies. HOMO and LUMO were performed with the Gaussian 09 software package by using density functional theory (DFT) methods with Becke3-Lee-Yang-Parr (B3LYP) hybrid exchange-correlation functional and the standard 6-311G(+) basis set for a Schiff base, (amppb-glsH:) and LANL2DZ basis set for a representative complex, [VO(ampph-gls (HO)]. The absence of imaginary frequencies ensured that each of the geometry corresponded to an equilibrium geometry with the potential minima. Finally, calculated results were applied to simulate Infrared spectra of the title compound, which show good agreement with observed spectra. Based on experimental and theoretical data, suitable square pyramidal structures have been proposed for these complexes.
Cite this article:
Maurya, Sharma, Vishwkarma, Mir, Malik and Rajak (2015). Two Novel Sugar Schiff Base Oxovanadium (IV) Complexes: Their Synthesis, Characterization by Combined DFT-Experimental Approach and Thermal Studies. Journal of Ravishankar University (Part-B: Science), 28(1), pp. 11-29.