Enhancing the double exchange interaction in a mixed valence {VIII–VII} pair: a theoretical perspective

Abstract

Combined DFT-TD-DFT methodology has been employed to fully characterise a mixed valence {V(II)-V(III)} complex of molecular formula [(PY5Me2)2V2(m-5,6-dimethylbenzimidazolate)](4+). These calculations offer viable ways to enhance double-exchange parameters - a key ingredient in the synthesis of SMMs.