title: Exploring the rotational isomerism in non-classical Wells-Dawson anions {W18X}: a combined theoretical and mass spectrometry study.
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.
authors.affiliation: WestCHEM, School of Chemistry, The University of Glasgow, Glasgow, UK G12 8QQ.
authors.forename: Laia
authors.initials: L
authors.lastname: Vilà-Nadal
authors.forename: Scott G
authors.initials: SG
authors.lastname: Mitchell
authors.forename: De-Liang
authors.initials: DL
authors.lastname: Long
authors.forename: Antonio
authors.initials: A
authors.lastname: Rodríguez-Fortea
authors.forename: Xavier
authors.initials: X
authors.lastname: López
authors.forename: Josep M
authors.initials: JM
authors.lastname: Poblet
authors.forename: Leroy
authors.initials: L
authors.lastname: Cronin