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

摘要

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.