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

• Published in: Journal of magnetism and magnetic materials 2012-04, Vol.324 (8), p.1593-1595
• Main Authors: Kalfaoğlu, Emel, Karabulut, Bünyamin
• Format: Article
• Language: English
• Subjects: Citrates; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Crystal-field theory; d-d transition; Distortion; Electron paramagnetic resonance and relaxation; Elongation; EPR; Exact sciences and technology; Magnetic resonances and relaxations in condensed matter, mössbauer effect; Magnetism; Mathematical analysis; Optical constants: refractive index, complex dielectric constant, absorption, reflection and transmission coefficients, emissivity; Optical properties and condensed-matter spectroscopy and other interactions of matter with particles and radiation; Optical properties of bulk materials and thin films; Optical spectra; Oxalates; Physics; Sodium; Spectra
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2011.12.008

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∥〈g⊥〈ge and A∥〉A⊥ 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. ► The EPR parameters and molecular orbital coefficients are calculated theoretically. ► The g and A values of all complexes are found to be nearly axially symmetric. ► The ground state of the paramagnetic electron is dxy.