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• W2165583123 startingPage "142" @default.
• W2165583123 abstract "The present work reports the parameterization of the polarizable continuum model for predicting the free energies of solvation for monovalent anions in acetonitrile and N,N-dimethylformamide. The parameterization of the model for acetonitrile employed the experimental free energies of solvation for a set of 12 charged solutes, containing H, C, N, O, S, F, Cl, Br, and I atoms. For the N,N-dimethylformamide solutions, experimental solvation free energies for 11 monovalent anions were used. A mean absolute error of 0.7 kcal/mol in the solvation free energies has been achieved for the 12 anions in acetonitrile, whereas the mean absolute error for the 11 anions corresponds to 0.5 kcal/mol in N,N-dimethylformamide. These results indicate that the polarizable continuum model is a suitable methodology for the study of thermodynamic effects in solutions of monovalent anions in both solvents." @default.
• W2165583123 created "2016-06-24" @default.
• W2165583123 creator A5041799633 @default.
• W2165583123 creator A5066935476 @default.
• W2165583123 creator A5082343639 @default.
• W2165583123 date "2006-12-01" @default.
• W2165583123 modified "2023-10-10" @default.
• W2165583123 title "Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model" @default.
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• W2165583123 doi "https://doi.org/10.1016/j.chemphys.2006.08.028" @default.
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