Theoretical investigation of the optical and EPR parameters for VO2+ ion in some complexes

Kalfaoglu E., Karabulut B.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, vol.324, no.8, pp.1593-1595, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 324 Issue: 8
  • Publication Date: 2012
  • Doi Number: 10.1016/j.jmmm.2011.12.008
  • Journal Name: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.1593-1595
  • Keywords: EPR, Optical spectra, Crystal-field theory, d-d transition, HYDROGEN OXALATE MONOHYDRATE, TRISODIUM CITRATE DIHYDRATE, BETA-CELL LINE, SINGLE-CRYSTALS, VANADYL ION, L-ALANINE, ABSORPTION, RESONANCE, ESR, PENTAHYDRATE
  • Ondokuz Mayıs University Affiliated: Yes

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.