Theoretical Investigation of the Optical and EPR Parameters for VO2+ Ion in Some Complexes

Abstract

The molecular orbital coefficients and the EPR parameters of trisodium citrate dihydrate, sodium hydrogen oxalate monohydrate, potassium d-gluconate monohydrate and L-Alanine vanadyl complexes are calculated theoretically. Two d-d transition spectra and EPR parameters for the VO2+ complex are calculated theoretically by using crystal-field theory. The calculated g and A paramaters have indicated that paramagnetic center is axially symmetric. Having the relations of g(parallel to) < g(perpendicular to) < g(e) and A(parallel to)>A(perpendicular to) for VO2+ ions, it can be concluded that VO2+ ions are located in distorted octahedral sites (C-4v) elongated along the z-axis and the ground state of the paramagnetic electron is d(xy). (C) 2011 Elsevier B.V. All rights reserved.