Study of the Effect of Structural Factors on Magnetism of Di-μ-alkoxodicopper(II) Complexes by Ab Initio MO Calculations

Abstract

Abstract The effect of variation of structural factors on the spin-exchange interaction between copper(II) centers in dialkoxo-bridged dinuclear copper complexes were studied by the ab initio MO method with UHF formalism. The calculations were performed on di-μ-methoxotetraamminedicopper(II). The J-values were obtained as functions of Cu–O–Cu angle, dihedral angle between two coordination planes, planarity of bonds on the bridging oxygens, tetrahedral distortion of coordination planes, and the tilt of O–C bond from the O–O axis. The results demonstrated that the Cu–O–Cu angle most effectively affect the J-value but the other factors are less effective.