Enhancing the double exchange interaction in a mixed valence {V III-VII} pair: A theoretical perspective

Soumen Ghosh, Saurabh Kumar Singh, Subrata Tewary, Gopalan Rajaraman

Research output: Contribution to journalArticlepeer-review

13 Scopus citations

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.

Original languageEnglish (US)
Pages (from-to)16490-16493
Number of pages4
JournalDalton Transactions
Volume42
Issue number47
DOIs
StatePublished - Dec 21 2013

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