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The energetics of isomerisation in Keggin-series aluminate cations
2014 (English)In: Dalton Transactions, ISSN 1477-9226, E-ISSN 1477-9234, Vol. 43, no 39, 14533-14536 p.Article in journal (Refereed) Published
Abstract [en]

Electronic-structure calculations show that the e-isomer of the polyoxoaluminate ion in the Keggin structure [AlO4-(Al(OH)(2)-(H2O))(12)](7+) is the thermodynamically favoured one. Direct interconversion between the epsilon- and delta-isomers via cap rotation has a prohibitively high energy barrier in vacuo, suggesting that isomerisation in solution either proceeds via a dissolution-precipitation pathway, or that solvation and/or coordination to counterions reduces the barrier significantly. The implications for the formation of the [Al2O8Al28(OH)(56)(H2O)26](18+) ion are discussed.

Place, publisher, year, edition, pages
2014. Vol. 43, no 39, 14533-14536 p.
National Category
Inorganic Chemistry Theoretical Chemistry
Identifiers
URN: urn:nbn:se:umu:diva-129112DOI: 10.1039/c4dt01763cOAI: oai:DiVA.org:umu-129112DiVA: diva2:1058624
Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-21

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Ohlin, C. Andre
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