Structural and electronic features of Wells-Dawson polyoxometalates

Vilà-Nadal, L. , Romo, S., López, X. and Poblet, J. M. (2012) Structural and electronic features of Wells-Dawson polyoxometalates. In: Hill, C. and Musaev, D. G. (eds.) Complexity in Chemistry and Beyond: Interplay Theory and Experiment. Series: NATO Science for Peace and Security Series B: Physics and Biophysics. Springer Netherlands: Dordrecht, pp. 171-183. ISBN 9789400755475 (doi: 10.1007/978-94-007-5548-2_10)

Abstract

Density functional theory approach is used to study structural and electronic features of X2M18O62 q− Wells-Dawson (or simply ‘Dawson’) polyoxometalates (POM). We deeply concentrated on the isomerism in this family of POMs because isomerism is related to the possibility of tuning some properties with controlled geometrical changes, such as the different location of a given atom (positional isomerism) or a rotation of a fragment of the molecule (rotational isomerism). We have evaluated the relative stability of the isomers considering only the [W18O54] cage with and without the internal anions [(XO4)2] q−.

• Item Type: Book Sections
• Status: Published
• Glasgow Author(s) Enlighten ID: Vila-Nadal, Dr Laia
• Authors: Vilà-Nadal, L., Romo, S., López, X., and Poblet, J. M.
• College/School: College of Science and Engineering > School of Chemistry
• Publisher: Springer Netherlands
• ISSN: 1874-6500
• ISBN: 9789400755475