Solvation of monovalent anions in acetonitrile and N, N-dimethylformamide: Parameterization of the IEF-PCM model

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...

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Bibliographic Details
Published in:Chemical physics 2006-12, Vol.331 (1), p.142-158
Main Authors: Böes, Elvis S., Livotto, Paolo R., Stassen, Hubert
Format: Article
Language:English
Subjects:
CH 3CN
DMF
Free energy of solvation
Polarizable continuum model
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Summary: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.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2006.08.028