Sumiya Yosuke, Harabuchi Yu, Nagata Yuuya, Maeda Satoshi
Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo, Hokkaido 060-0810, Japan.
Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Sapporo, Hokkaido 001-0021, Japan.
JACS Au. 2022 Apr 22;2(5):1181-1188. doi: 10.1021/jacsau.2c00157. eCollection 2022 May 23.
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.
用于从头预测生成目标化合物的化学反应物的计算方法，由于反应由多个基元反应过程组成时会出现组合爆炸问题，其长期应有的发展受到了阻碍。为应对这一挑战，我们开发了一种量子化学计算方法，该方法通过将穷举自动反应路径搜索方法与用于缩小可能性的动力学方法相结合，从给定的目标化合物中枚举候选反应物。然后，通过使用这种新方法追溯反应路径，对两个传统的命名反应进行了评估，以确定是否能够识别出已知的反应物。我们的方法有望成为预测反应物和发现新反应的有力工具。
