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Issue 8, 2012
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Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry study

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Abstract

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 (α, β, γ, α*, β*, γ*) 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: γ* > β* > α* > α ≫ β > γ where the isomers γ*, β* and α are the only anions of this type known to have been synthesised.

Graphical abstract: Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry study

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Publication details

The article was received on 12 Oct 2011, accepted on 06 Dec 2011 and first published on 23 Dec 2011


Article type: Paper
DOI: 10.1039/C2DT11919F
Citation: Dalton Trans., 2012,41, 2264-2271
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    Exploring the rotational isomerism in non-classical Wells–Dawson anions {W18X}: a combined theoretical and mass spectrometry study

    L. Vilà-Nadal, S. G. Mitchell, D. Long, A. Rodríguez-Fortea, X. López, J. M. Poblet and L. Cronin, Dalton Trans., 2012, 41, 2264
    DOI: 10.1039/C2DT11919F

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