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 {VII–VIII} 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.