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.