2022年5月23日
Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants.
JACS Au
- ,
- ,
- ,
- 巻
- 2
- 号
- 5
- 開始ページ
- 1181
- 終了ページ
- 1188
- 記述言語
- 英語
- 掲載種別
- 研究論文(学術雑誌)
- DOI
- 10.1021/jacsau.2c00157
The long-due development of a computational method for the ab initio prediction of chemical reactants that provide a target compound has been hampered by the combinatorial explosion that occurs when reactions consist of multiple elementary reaction processes. To address this challenge, we have developed a quantum chemical calculation method that can enumerate the reactant candidates from a given target compound by combining an exhaustive automated reaction path search method with a kinetics method for narrowing down the possibilities. Two conventional name reactions were then assessed by tracing back the reaction paths using this new method to determine whether the known reactants could be identified. Our method is expected to be a powerful tool for the prediction of reactants and the discovery of new reactions.
- リンク情報
- ID情報
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- DOI : 10.1021/jacsau.2c00157
- PubMed ID : 35647604
- PubMed Central 記事ID : PMC9131471