有機合成化学協会誌
Online ISSN : 1883-6526
Print ISSN : 0037-9980
ISSN-L : 0037-9980
理論計算による有機溶液反応過程の解析
山高 博
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1999 年 57 巻 3 号 p. 206-215

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Computational methods of organic reactions in solution are reviewed. The results of a series of molecular orbital calculations of the Wittig reaction are presented as an example which shows how the molecular orbital calculation is used to analyze the reaction and why computations of solvent effect are required. The theoretical bases of recently developed methods, including the supermolecule method, molecular simulation (Monte Carlo and molecular dynamics methods), QM/MM, RISM-SCF, and dielectric continuum model, are described with the stress on the applicability and limitation of the methods. The calculated results on several reactions such as solvolysis, the Finkelstein reaction and the Menschutkin reaction are presented.

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