Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure

J. J. Borrás-Almenar; J. M. Clemente; E. Coronado; B. S. Tsukerblat

doi:10.1016/0301-0104(95)00010-L

Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure

J. J. Borrás-Almenar, J. M. Clemente, E. Coronado, B. S. Tsukerblat

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Abstract

The problem of delocalization of two electrons in the 18-site Wells-Dawson polyoxometalate is examined from a general approach that takes into account both single- and double-transfer processes, as well as the Coulomb interactions between the two delocalized electrons. The electronic energy levels of this mixed-valence cluster are calculated and the conditions giving rise to the stabilization of a singlet ground spin state for the electronic pair are elucidated. It is shown that the spin pairing results from the simultaneous effects of single- and double-electron transfer processes, which are operative even when the two delocalized electrons are fairly widely separated in the Wells-Dawson structure.

Original language	English
Pages (from-to)	17-28
Number of pages	12
Journal	Chemical Physics
Volume	195
Issue number	1-3
DOIs	https://doi.org/10.1016/0301-0104(95)00010-L
State	Published - 1 Jun 1995
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/0301-0104(95)00010-L

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@article{346228db7b1041bdacdd2a74b3811be2,

title = "Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure",

abstract = "The problem of delocalization of two electrons in the 18-site Wells-Dawson polyoxometalate is examined from a general approach that takes into account both single- and double-transfer processes, as well as the Coulomb interactions between the two delocalized electrons. The electronic energy levels of this mixed-valence cluster are calculated and the conditions giving rise to the stabilization of a singlet ground spin state for the electronic pair are elucidated. It is shown that the spin pairing results from the simultaneous effects of single- and double-electron transfer processes, which are operative even when the two delocalized electrons are fairly widely separated in the Wells-Dawson structure.",

author = "Borr{\'a}s-Almenar, \{J. J.\} and Clemente, \{J. M.\} and E. Coronado and Tsukerblat, \{B. S.\}",

note = "Funding Information: This research was supported by the Direcci6n General de Investigaci6n Cientlfica y Tecnica (Grant PB91-0652 and sabbatical year grant to BST), Caja de Ahorros del Mediterrfineo and the Human Capital and Mobility Program of the European Union (Network on Magnetic Molecular Materials and post-doctoral grant to JJB-A). JMC thanks the Generalitat Valenciana for a pre-doctoral grant.",

year = "1995",

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doi = "10.1016/0301-0104(95)00010-L",

language = "English",

volume = "195",

pages = "17--28",

journal = "Chemical Physics",

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publisher = "Elsevier B.V.",

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TY - JOUR

T1 - Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure

AU - Borrás-Almenar, J. J.

AU - Clemente, J. M.

AU - Coronado, E.

AU - Tsukerblat, B. S.

N1 - Funding Information: This research was supported by the Direcci6n General de Investigaci6n Cientlfica y Tecnica (Grant PB91-0652 and sabbatical year grant to BST), Caja de Ahorros del Mediterrfineo and the Human Capital and Mobility Program of the European Union (Network on Magnetic Molecular Materials and post-doctoral grant to JJB-A). JMC thanks the Generalitat Valenciana for a pre-doctoral grant.

PY - 1995/6/1

Y1 - 1995/6/1

N2 - The problem of delocalization of two electrons in the 18-site Wells-Dawson polyoxometalate is examined from a general approach that takes into account both single- and double-transfer processes, as well as the Coulomb interactions between the two delocalized electrons. The electronic energy levels of this mixed-valence cluster are calculated and the conditions giving rise to the stabilization of a singlet ground spin state for the electronic pair are elucidated. It is shown that the spin pairing results from the simultaneous effects of single- and double-electron transfer processes, which are operative even when the two delocalized electrons are fairly widely separated in the Wells-Dawson structure.

AB - The problem of delocalization of two electrons in the 18-site Wells-Dawson polyoxometalate is examined from a general approach that takes into account both single- and double-transfer processes, as well as the Coulomb interactions between the two delocalized electrons. The electronic energy levels of this mixed-valence cluster are calculated and the conditions giving rise to the stabilization of a singlet ground spin state for the electronic pair are elucidated. It is shown that the spin pairing results from the simultaneous effects of single- and double-electron transfer processes, which are operative even when the two delocalized electrons are fairly widely separated in the Wells-Dawson structure.

UR - https://www.scopus.com/pages/publications/4243222995

U2 - 10.1016/0301-0104(95)00010-L

DO - 10.1016/0301-0104(95)00010-L

M3 - Article

AN - SCOPUS:4243222995

SN - 0301-0104

VL - 195

SP - 17

EP - 28

JO - Chemical Physics

JF - Chemical Physics

IS - 1-3

ER -

Mixed-valence polyoxometalate clusters. II. Delocalization of electronic pairs in 18-site heteropoly blues with Wells-Dawson structure

Abstract

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