MO theoretical calculations of EPR parameters of vanadium compounds: Part 1. CNDO/2 calculations of g tensors and anisotropic hyperfine structure tensors(B) of vanadium-containing compounds

Abstract

The EPR parameters g and B of vanadyl complexes VOR n (R= H 2O, F, Cl, acac), vanadiumdoped rutile, VCL 4 and V (CO) 6 were calculated using the CNDO/2 method and perturbation theory with formulae given by Stone and Keijzers, respectively. The good agreement with the experimental parameters provides justification for the future use of the method to discriminate between structurally different complexes by comparing experimental and theoretical EPR parameters. The suitability of the parametrizations of Clack and Freund were tested.