title: Theoretical study of the relative stabilities of the alpha/beta3-[XW11O39](m-) lacunary polyoxometalates (X = P, Si).
abstract: A computational study of the relative stability of the monolacunary Keggin polyoxotungstates alpha and beta 3-[XW 11O 39] ( m- ) (X = P, m = 7; X = Si, m = 8) was performed. The influence of the nature of different grafted cations and of the central anion XO 4 ( n- ) on the relative stabilities of the lacunary isomers was analyzed. From these results, an interpretation of the structural difference in the metallic frameworks of alpha-[PW 11O 39{Ru(DMSO) 3(H 2O)}] (5-), alpha-[PW 11O 39{Ru(C 6H 6)(H 2O)}] (5-), and beta 3-[SiW 11O 39{Ru(DMSO) 3(H 2O)}] (6-) is proposed, and conclusions are drawn as to how to favor the formation of beta 3 derivatives in future syntheses.
authors.affiliation: Laboratoire de Chimie Inorganique et Matériaux Moléculaires, UPMC, Universitè Paris 06, UMR 7071, F-75005 Paris, France.
authors.forename: Danielle
authors.initials: D
authors.lastname: Laurencin
authors.forename: Anna
authors.initials: A
authors.lastname: Proust
authors.forename: Hélène
authors.initials: H
authors.lastname: Gérard