Intermolecular interactions in solution: elucidating the influence of the solvent

A new approach for the analysis of intermolecular interactions in a solution is proposed. The changes in the interaction energy components due to the solvent effects are estimated on the basis of the interaction energy calculated in the presence of the electric field induced in a polarizable medium,...

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Bibliographic Details
Published in:The Journal of chemical physics 2004-02, Vol.120 (6), p.2802-2813
Main Authors: Gora, Robert W, Bartkowiak, Wojciech, Roszak, Szczepan, Leszczynski, Jerzy
Format: Article
Language:English
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Summary:A new approach for the analysis of intermolecular interactions in a solution is proposed. The changes in the interaction energy components due to the solvent effects are estimated on the basis of the interaction energy calculated in the presence of the electric field induced in a polarizable medium, or in the field of the effective fragment potentials. Obtained results indicate a significant increase in stabilization resulting from electrostatic interactions as a result of the cooperative interactions between interacting subsystems and solvent molecules.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.1636155