Theoretical Investigation of EPR and Molecular Orbital Coefficient Parameters for [Cu(hsm)2(sac)2] Complex

Abstract

In this study, the molecular orbital coefficients and the spin Hamiltonian parameters of bis(histamine-saccharinate) copper(II) complex, [Cu(hsm) <inf>2</inf>(sac)<inf>2</inf>], are calculated theoretically. Two d-d transition spectra and four EPR parameters g∥,g⊥, A∥,A⊥ for the Cu(II) complex are calculated by using crystal-field theory. The calculated values are in good agreement with the experimental values. The g and A parameters have indicated that the paramagnetic centre is axially symmetric. Having the relations of g∥>g⊥>ge and A∥>A⊥ for Cu2+ ions, it can be concluded that Cu2+ ions are located in distorted octahedral sites (D<inf>4h</inf>) elongated along the z-axis and that the ground state of the paramagnetic electron is dx2-y2 (2B <inf>1g</inf> state). © 2011 Elsevier B.V. All rights reserved.