Theoretical study on the magnetic exchange behavior of a hetero-double-bridged binuclear copper(II) complex: orbital complementary effect

Abstract

The mechanism of magnetic exchange interaction in a μ-chloro and μ-methoxy double-bridged copper(II) complex is investigated by calculations based on density functional theory combined with the broken-symmetry approach (DFT-BS). The calculated results reveal that the complex has a strong antiferromagnetic interaction. By the analyses of magnetic orbital interaction and spin distribution, it is found that there exists orbital complementary effect between the two bridging ligands. In addition, to examine the contribution to the magnetic exchange interaction of each bridging ligand, two single-bridged systems have been studied.