Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants

Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

研究成果: ジャーナルへの寄稿学術誌査読

16 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)1181-1188
ページ数8
ジャーナルJACS Au
2
5
DOI
出版ステータス出版済み - 5月 23 2022
外部発表はい

!!!All Science Journal Classification (ASJC) codes

  • 分析化学
  • 化学(その他)
  • 物理化学および理論化学
  • 有機化学

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