Theoretical studies on magnetic interactions of the metal dimers and their acetate complexes

Abstract

The electronic states of the typical metal dimers and their metal–acetate complexes (metal=Cr(II), Cu(II) and Mo(II)) were investigated by using the hybrid density functional theory (DFT) methods. The magnetic interactions between the metal atoms in naked metal dimers and their metal–acetate complexes were elucidated by calculating the effective exchange integrals ( J ab). Several hybrid DFT methods were applied to naked metal dimers and their metal–acetate complexes to investigate the interactions between metal atoms. Natural orbital and molecular orbital analysis were also performed to clarify the characteristics of the metal–metal interactions.