Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, Vol.343, 475-480, 2000
Theoretical studies on magnetic interaction of di-mu-oxo bridged manganese dimers
We performed the density functional theory (DFT) calculations of several manganese model complexes in order to investigate the effective exchange interaction of di-mu-oxo bridged manganese(IV) dimers. We calculated the effective exchange integrals (J(ab)) of the model molecules and discussed geometry and ligand effects on them.
Keywords:di-mu-oxo bridged manganese dimer;hybrid density functional theory;effective exchange integral;superexchange interaction