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Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants
| Title: | Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants |
| Authors: | Sumiya, Yosuke Browse this author | | Harabuchi, Yu Browse this author | | Nagata, Yuuya Browse this author →KAKEN DB | | Maeda, Satoshi Browse this author →KAKEN DB |
| Keywords: | quantum chemical calculation | | reaction path | | reaction path network | | inverse search | | reaction discovery | | potential energy surface |
| Issue Date: | 23-May-2022 |
| Publisher: | American Chemical Society |
| Journal Title: | JACS Au |
| Volume: | 2 |
| Issue: | 5 |
| Start Page: | 1181 |
| End Page: | 1188 |
| Publisher DOI: | 10.1021/jacsau.2c00157 |
| 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. |
| Type: | article |
| URI: | http://hdl.handle.net/2115/86210 |
| Appears in Collections: | 理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)
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