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

Kalfaoglu E., Karabulut B.

JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS, cilt.324, sa.8, ss.1593-1595, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 324 Sayı: 8
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.jmmm.2011.12.008
  • Dergi Adı: JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.1593-1595
  • Anahtar Kelimeler: 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 Üniversitesi Adresli: Evet

Özet

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.