A method to search the most stable reaction pathway and its application to the Pinner Pyrimidine Synthesis reaction

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  • Maeyama Eri
    Division of Materials Science, Graduate School of Science and Technology for Innovation
  • Yamaguchi Toru
    Transition State Technology Company Limited
  • Sumimoto Michinori
    Division of Materials Science, Graduate School of Science and Technology for Innovation
  • Hori Kenji
    Division of Materials Science, Graduate School of Science and Technology for Innovation Transition State Technology Company Limited

Bibliographic Information

Other Title
  • 最安定反応経路探索（MSRP）法開発とPinner Pyrimidine反応への適用

Description

<p>The development of synthetic routes for functional chemicals has been heavily depending on experience and intuition of synthetic organic chemists. In case that target molecules have complex structures, there are many possible synthetic routes, and it is often difficult to determine which one should be adopted. In order to decrease synthesis routes for experiments, we introduced “in silico screening” which requires to search TSs for synthesis routes, we have proposed a method to locate the new TS structure of a target reaction by using TS structures in TSDB. However, this method seldom gives the most stable TS structure within possible conformers. That is, the stability of transition states (TS), reactants and products is highly dependent on initial structures used for optimization. Therefore, this method is likely to give inadequate data to compare calculated and measured values of other synthetic reactions. For these purposes, we have to find reaction mechanisms with the most stable TS and molecules involved in the reactions. In this paper, we proposed a method to search the most stable reaction pathway and applied it to the Pinner Pyrimidine reaction of ethyl 3-oxobutanoate and 3-ethoxypropanimidamide.</p>

Journal

  • Journal of Computer Aided Chemistry

    Journal of Computer Aided Chemistry 22 (0), 1-7, 2021

    Division of Chemical Information and Computer Sciences The Chemical Society of Japan

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