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Theoretical Evaluation of Solvent Effects

  • O. Tapia
Chapter
  • 117 Downloads
Part of the Perspectives in Antisense Science book series (BSPS, volume 139)

Abstract

Solvent effects have been recognized as important and pervasive phenomena in physics, chemistry and biology [1, 2, 3, 4, 5, 6, 7]. Recent developments in experimental and computer sciences [3, 4] and technology have lead to spatially detailed and time resolved descriptions of a host of significant phenomena occurring in condensed phases and bioenvironments thereby raising serious challenges to theoreticians of solvent effects. Two theoretical approaches have evolved more or less independently for treating such phenomena: solvation theory and solvent-effects theory. The former targets direct evaluation of the solvation free energies and excitation energies; this domain has recently been reviewed [5] and will not be examined here. While in solvent-effects theory the attention is focused on the changes induced by the medium onto the electronic structure and molecular properties of the solute system; the effects are measured with respect to the properties of the solute in vauo; the approach has chemical connotations that makes it suitable for studying chemical systems at a microscopic level [6, 7]. This subject will be the main concern of this chapter.

Keywords

Monte Carlo Solvent Effect Surrounding Medium Theoretical Evaluation Reaction Field 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer-Verlag Berlin Heidelberg 1991

Authors and Affiliations

  • O. Tapia
    • 1
  1. 1.Department of Physical ChemistryUniversity of UppsalaUPPSALASweden

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