title: Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th(4.).
abstract: By using accurate density functional theory calculations, we have studied the complexes of Th(4+) with dimethyl-sulfoxide (DMSO) and dimethyl-formammide (DMF) molecules. These solvents are prototypes for oxygen-donor organic environments in which the oxygen atom is connected to S and C atom, respectively. Extended structural, energetic, and electronic structure analysis has been performed to provide a complete picture of the physical properties at the basis of the interaction of Th(4+) with the two solvents. By using a cluster grow approach, we have found that, very likely, the first solvation shell contains nine molecules in the case of DMSO, while it contains eight molecules for DMF. The theoretical results shown here are in agreement with experimental data taken from the literature.
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza" , 00185 Roma, Italy.
authors.forename: Maria
authors.initials: M
authors.lastname: Montagna
authors.affiliation: Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, UMR 8587 CNRS, Université d'Evry-Val-d'Essonne , 91000 Évry, France.
authors.forename: Yannick
authors.initials: Y
authors.lastname: Jeanvoine
authors.affiliation: Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement, UMR 8587 CNRS, Université d'Evry-Val-d'Essonne , 91000 Évry, France.
authors.forename: Riccardo
authors.initials: R
authors.lastname: Spezia
authors.affiliation: Department of Chemistry, University of Rome "La Sapienza" , 00185 Roma, Italy.
authors.forename: Enrico
authors.initials: E
authors.lastname: Bodo