有機合成化学協会誌
Online ISSN : 1883-6526
Print ISSN : 0037-9980
ISSN-L : 0037-9980
総説および総合論文
人工力誘起反応法による化学反応経路の自動探索:有機合成化学への応用と展望
前田 理畑中 美穂植松 遼平武次 徹也諸熊 奎治
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ジャーナル 認証あり

2014 年 72 巻 5 号 p. 567-579

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Theory has become one of important tools in synthetic organic chemistry. The transition state (TS) of chemical reactions can be visualized by geometry optimizations. This helps to design novel reactions. However, there has been a serious problem. That is, how to prepare initial structures for all relevant TSs. An optimization starting from a bad structure fails to converge. Moreover, geometry optimization cannot find unexpected TSs. The latter prohibits reliable analysis and prediction of mechanisms in highly complicated, multistep reactions. In order to solve this problem, we have developed automated reaction path search methods. In this paper, the artificial force induced reaction (AFIR) method and some examples of its applications are described. The AFIR method would expand applicability of theory dramatically.

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© 2014 社団法人 有機合成化学協会
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