Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties

Abstract : The structures of the four isomers of SiW11O398− were optimized by DFT methods, by taking into account their expected symmetry properties. The structures were compared to those of related compounds (SiW12O404− and its monosubstituted derivatives). The stability order corresponds well to that observed experimentally. The infrared and 183W NMR spectra of the four isomers were also calculated and compared to the available experimental data.
Document type :
Journal articles
Liste complète des métadonnées

https://hal.archives-ouvertes.fr/hal-00698507
Contributor : Agnès Bussy <>
Submitted on : Wednesday, May 16, 2012 - 4:03:01 PM
Last modification on : Thursday, April 19, 2018 - 2:46:15 PM

Identifiers

Collections

Citation

Henry Chermette, Frédéric Lefebvre. Theoretical study of the four isomers of [Siw11o39]8−: Structure, stability and physical properties. Comptes Rendus Chimie, Elsevier Masson, 2012, 15 (2-3), pp.143-151. ⟨10.1016/j.crci.2011.09.002⟩. ⟨hal-00698507⟩

Share

Metrics

Record views

89