Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th<sup>4+</sup> - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of the Chemical Society A: Inorganic, Physical, Theoretical Année : 2016

Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th4+

Résumé

By using accurate density functional theory calculations, we have studied the complexes of Th4+ 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 Th4+ 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.
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hal-01386207 , version 1 (23-10-2016)

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Maria Montagna, Yannick Jeanvoine, Riccardo Spezia, Enrico Bodo. Structure, Stability, and Electronic Properties of Dimethyl Sulfoxide and Dimethyl Formammide Clusters Containing Th4+. Journal of the Chemical Society A: Inorganic, Physical, Theoretical, 2016, 120 (27), pp.4778-4788. ⟨10.1021/acs.jpca.5b12007⟩. ⟨hal-01386207⟩
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