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.
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Comptes Rendus Chimie, Elsevier Masson, 2012, 15 (2-3), pp.143-151. 〈10.1016/j.crci.2011.09.002〉
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https://hal.archives-ouvertes.fr/hal-00698507
Contributeur : Agnès Bussy <>
Soumis le : mercredi 16 mai 2012 - 16:03:01
Dernière modification le : jeudi 19 avril 2018 - 14:46:15

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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〉

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