title: Enhancing the double exchange interaction in a mixed valence {V(III)-V(II)} 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.
authors.affiliation: Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India. rajaraman@chem.iitb.ac.in.
authors.forename: Soumen
authors.initials: S
authors.lastname: Ghosh
authors.forename: Saurabh Kumar
authors.initials: SK
authors.lastname: Singh
authors.forename: Subrata
authors.initials: S
authors.lastname: Tewary
authors.forename: Gopalan
authors.initials: G
authors.lastname: Rajaraman