Theoretical and Computational Chemistry

1 primary work

Quantitative Treatments of Solute/Solvent Interactions

Published 1 December 1994

The primary objective of this volume, the first in a new series entitled Theoretical and Computational Chemistry, is to survey some effective approaches to understanding, describing and predicting ways in which solutes and solvents interact and the effects they have upon each other. The treatment of solute/solvent interactions that is presented emphasizes a synergism between theory and experiment. Data obtained experimentally are used as a basis for developing quantitative theoretical models that permit the correlation and interpretation of the data, and also provide a predictive capability. The latter being of course a key motivation for these efforts. Linear solvation energy relationships have been quite successful in this respect and accordingly receive considerable attention. Other effective approaches, including computational ones, are also being pursued, and are discussed in several chapters. This is an area that is continually evolving, and it is hoped that the present volume will convey a sense of its dynamic nature.