Molecular theory of solvent effects an chemical reactions

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Primary driving force of chemical reactions including exchange of atoms is the change in electronic structure. However, if a reaction takes place in solution, solvent effect becomes another important factor to determine both the reactivity and reaction rate. The study proposed in the project is to build a new theory of chemical reactions in solution by combining the theories which have been proposed by the principal investigator.Chemical rections take place not only in bulk solutions but also at such interfaces with electrodes and enzymes. Recently, vapor-liquid and liquid-liquid interfaces have been also realized as important reaction fileds. Therefore, we extended our study to the problems related to such solution interfaces, and developed new theories concerning vapor-liquid and liquid-liquid phase separation. Those studies are published in 53 papers in scientific journals. The research subjects are classified into the following five categories.(1)The electronic structure, chemical reaction and solvated electrons in solutions.(2)Stability of biomolecules and protein folding.(3)Dynamics and relaxation processes in solutions.(4)The statistical mechanics of solution at interfaces.(5)Development of the statistical mechanics of molecular liquids, and of phase transition and phase separation.The results of the study are also published in the following book.F.HIRATA Ed., "Molecular Theory of Solvation," Kluwer-Springer Academic, 2003.