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

doi:10.1039/c3dt51935j

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

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

Research output: Contribution to journal › Article › peer-review

17 Scopus citations

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.

Original language	English (US)
Pages (from-to)	16490-16493
Number of pages	4
Journal	Dalton Transactions
Volume	42
Issue number	47
DOIs	https://doi.org/10.1039/c3dt51935j
State	Published - Dec 21 2013
Externally published	Yes

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10.1039/c3dt51935j

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title = "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.",

author = "Soumen Ghosh and Singh, {Saurabh Kumar} and Subrata Tewary and Gopalan Rajaraman",

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T1 - Enhancing the double exchange interaction in a mixed valence {V III-VII} pair

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AU - Ghosh, Soumen

AU - Singh, Saurabh Kumar

AU - Tewary, Subrata

AU - Rajaraman, Gopalan

PY - 2013/12/21

Y1 - 2013/12/21

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AB - 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.

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

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