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Issue 39, 2014
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The energetics of isomerisation in Keggin-series aluminate cations

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Abstract

Electronic-structure calculations show that the ε-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 ε- and δ-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.

Graphical abstract: The energetics of isomerisation in Keggin-series aluminate cations

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Publication details

The article was received on 14 Jun 2014, accepted on 08 Aug 2014 and first published on 08 Aug 2014


Article type: Communication
DOI: 10.1039/C4DT01763C
Citation: Dalton Trans., 2014,43, 14533-14536
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    The energetics of isomerisation in Keggin-series aluminate cations

    C. André Ohlin, J. R. Rustad and W. H. Casey, Dalton Trans., 2014, 43, 14533
    DOI: 10.1039/C4DT01763C

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