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

Yosuke Sumiya; Yu Harabuchi; Yuuya Nagata; Satoshi Maeda

doi:10.1021/jacsau.2c00157

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

JACS Au. 2022 Apr 22;2(5):1181-1188. doi: 10.1021/jacsau.2c00157. eCollection 2022 May 23.

Authors

Yosuke Sumiya¹, Yu Harabuchi^{1

2

3}, Yuuya Nagata^{2

3}, Satoshi Maeda^{1

2

3

4}

Affiliations

¹ Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Hokkaido 060-0810, Japan.
² Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo, Hokkaido 001-0021, Japan.
³ ERATO Maeda Artificial Intelligence for Chemical Reaction Design and Discovery Project, Hokkaido University, Sapporo, Hokkaido 060-0810, Japan.
⁴ Research and Services Division of Materials Data and Integrated System (MaDIS), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki 305-0044, Japan.

Abstract

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.