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• W2322725607 startingPage "10871" @default.
• W2322725607 abstract "The effect of some leading intermolecular interaction components on specific features of weakly bound clusters involving an aromatic molecule, a closed shell ion, and Ar atoms is analyzed by performing molecular dynamics simulations on potential energy surfaces properly formulated in a consistent way. In particular, our investigation focuses on the three-dimensional Ar distributions around the K+–hexafluorobenzene (K+–HFBz) dimer, in K+-HFBz-Arn aggregates (n ≤ 15), and on the gradual evolution from cluster rearrangement to solvation dynamics when ensembles of 50, 100, 200, and 500 Ar atoms are taken into account. Results indicate that the Ar atoms compete to be placed in such a way to favor an attractive interaction with both K+ and HFBz, occupying positions above and below the aromatic plane but close to the cation. When these positions are already occupied, the Ar atoms tend to be placed behind the cation, at larger distances from the center of mass of HFBz. Accordingly, three different groups of Ar atoms are observed when increasing n, with two of them surrounding K+, thus, disrupting the K+–HFBz equilibrium geometry and favoring the dissociation of the solvated cation when the temperature increases. The selective role of the leading intermolecular interaction components directly depending on the ion size repulsion is discussed in detail by analyzing similarities and differences on the behavior of the Ar-solvated K+–HFBz and Cl––Bz aggregates." @default.
• W2322725607 created "2016-06-24" @default.
• W2322725607 creator A5027284316 @default.
• W2322725607 creator A5070740378 @default.
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• W2322725607 date "2011-09-19" @default.
• W2322725607 modified "2023-09-23" @default.
• W2322725607 title "Ar Solvation Shells in K⁺–HFBz: From Cluster Rearrangement to Solvation Dynamics" @default.
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• W2322725607 doi "https://doi.org/10.1021/jp206601m" @default.
• W2322725607 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/21882824" @default.
• W2322725607 hasPublicationYear "2011" @default.
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