Solvation of monovalent anions in acetonitrile and N,N-dimethylformamide: Parameterization of the IEF-PCM model |
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Authors: | Elvis S. Bö es,Paolo R. Livotto,Hubert Stassen |
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Affiliation: | Grupo de Química Teórica, Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves 9500, 91540-000 Porto Alegre-RS, Brazil |
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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. |
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Keywords: | Free energy of solvation Polarizable continuum model CH3CN DMF |
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