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
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.
Journal of Ravishankar University-B, 28(1), 11-29 (2015)
Two Novel Sugar
Schiff Base Oxovanadium (IV) Complexes: Their Synthesis, Characterization by
Combined DFT-Experimental Approach and Thermal Studies
R.C. Maurya*, A.K. Sharma, P.K. Vishwkarma, J.M. Mir, B.A. Malik and
D.K. Rajak *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
*Corresponding Author: remaurya@gmail.com
Received 27 April 2014; revised version received 4 March 2015, accepted
5 April 2015
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.
Keywords: Oxovanadium (IV) complexes, HOMO
and LUMO, NBO and MESP.
NOTE:
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