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

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• 作者：Maria Montagna ; Yannick Jeanvoine ; Riccardo Spezia ; Enrico Bodo
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：July 14, 2016
• 年：2016
• 卷：120
• 期：27
• 页码：4778-4788
• 全文大小：522K
• 年卷期：0
• ISSN：1520-5215

文摘

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.