Enhancing the double exchange interaction in a mixed valence {V III-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. © 2013 The Royal Society of Chemistry.