Proceedings of the Symposium on Chemoinformatics
34th Symposium on Chemical Information and Computer Sciences, Nagasaki
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Host: Sponsor: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: Co-Sponsor: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Society of Computer Chemistry, Japan, Japanese Society for Information and Systems in Education (Approaval)

Oral Session
A Theoretical and Experimental Study on Solvent Effect of Prilezhaev Reaction
*Kota Sasaki, Michinori Sumimoto, Kenji Hori
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Keywords: Solvent Effect, Thermodynamic Parameter, Density Functional Theory, QM/MC/FEP Method
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Pages O5

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Abstract
The solvent effect on the reaction has been studied using experiments and theoretical computations. However, it is known that the behavior of the solvent is statistically observed in experiments, and it is difficult to theoretically analyze their behavior. Our laboratory has been developed QM/MC/FEP method that evaluats solvent effects on chemical reactions. The method make it possible to produced theoretical values consistant with experimental ones. In this study, thermodynamic parameters from theoretical calculation are compared to ones from experiment works to analyze solvent effects on Prilezhaev Reaction in detail.
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© 2011 The Chemical Society of Japan
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