Theoretical analysis of the possible intermediates in the formation of [W6O19]2–

Vilà-Nadal, L. , Rodríguez-Fortea, A. and Poblet, J. M. (2009) Theoretical analysis of the possible intermediates in the formation of [W6O19]2–. European Journal of Inorganic Chemistry, 2009(34), pp. 5125-5133. (doi: 10.1002/ejic.200900714)

Abstract

The structural features and the dynamic behaviour of different possible intermediates in the formation of the Lindqvist anion, [W6O19]2–, according to the stoichiometries observed in electrospray fragmentation experiments, were analyzed by DFT calculations. Two different and complementary techniques were used to take into account the effect of the solvent in the computations: (i) continuum solvation models and (ii) Car–Parrinello simulations with explicit solvent molecules. The interaction of the WVI ions with the nucleophilic water molecules expands their coordination sphere, reaching in many cases octahedral coordination. Furthermore, a common structural motif (“building block”) is observed in the most stable structures of the intermediates with higher nuclearities.

• Item Type: Articles
• Status: Published
• Refereed: Yes
• Glasgow Author(s) Enlighten ID: Vila-Nadal, Dr Laia
• Authors: Vilà-Nadal, L., Rodríguez-Fortea, A., and Poblet, J. M.
• College/School: College of Science and Engineering > School of Chemistry
• Journal Name: European Journal of Inorganic Chemistry
• Publisher: Wiley
• ISSN: 1434-1948
• ISSN (Online): 1099-0682