Journal
DALTON TRANSACTIONS
Volume 41, Issue 8, Pages 2264-2271Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c2dt11919f
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Funding
- ESPRC
- University of Glasgow, WestCHEM
- Leverhulme Trust
- Spanish MICINN [CTQ2008-06549-C02-01/BQU]
- Generalitat de Catalunya [2009SGR-00462]
- XRTQC
- Wolfson Foundation/Royal Society
- Engineering and Physical Sciences Research Council [EP/J015156/1, EP/F016360/1] Funding Source: researchfish
- EPSRC [EP/J015156/1, EP/F016360/1] Funding Source: UKRI
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We present a combined theoretical and mass spectrometry study of the rotational isomerism of the non-classical Wells-Dawson anions. The structure is larger than the Keggin anion and six geometric isomers are predicted (alpha, beta, gamma, alpha*, beta*, gamma*) on the basis of structural arguments. This work explores the geometrical differences between the isomers and evaluates the stability of these unusual clusters based upon the inclusion of the different heteroatoms. We connect the theoretical results with experimental studies by exploring the fragmentation of the parent clusters by electrospray-ionisation mass spectrometry (ESI-MS). Both approaches show a general stability trend that can be postulated as follows: gamma* > beta* > alpha* > alpha >> beta > gamma where the isomers gamma*, beta* and alpha are the only anions of this type known to have been synthesised.
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