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Theoretical investigation of the optical and EPR parameters for VOion in some complexes
Authors:Emel Kalfao?luBünyamin Karabulut
Institution:OndokuzMay?s University, Faculty of Sciences, Department of Physics, 55139 Kurupelit-Samsun, Turkey
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 ggge and AA for VO2+ ions, it can be concluded that VO2+ ions are located in distorted octahedral sites (C4v) elongated along the z-axis and the ground state of the paramagnetic electron is dxy.
Keywords:EPR  Optical spectra  Crystal-field theory  d-d transition
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