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

Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Research output: Contribution to journalArticlepeer-review

16 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)1181-1188
Number of pages8
JournalJACS Au
Issue number5
Publication statusPublished - May 23 2022
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Analytical Chemistry
  • Chemistry (miscellaneous)
  • Physical and Theoretical Chemistry
  • Organic Chemistry


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