高等学校化学学报

高等学校化学学报 ›› 1987, Vol. 8 ›› Issue (1): 70.

• 论文 • 上一篇    下一篇

甲硫醛分子异构化反应的IRC解析

李学奎1, 李泽生1, 孙家钟1, 赵成大2, 夏欣夫2   

  1. 1. 吉林大学理论化学研究所;
    2. 东北师范大学化学系
  • 收稿日期:1985-10-05 出版日期:1987-01-24 发布日期:1987-01-24

IRC Approch to Isomerization of Thioformaldehyde

Li Xuekui1, Li Zhesheng1, Sun Chiachung1, Zhao Chengda2, Xia Xinfu2   

  1. 1. Institute of Theoretical Chemistry, Jilin University, Changchun;
    2. Department of Chemistry, Northeast Normal University, Changchun
  • Received:1985-10-05 Online:1987-01-24 Published:1987-01-24

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被引次数

2

摘要： 用IRC方法讨论了甲硫醛异构化反应机理,得到了过渡态和IRC路径,并进行了过渡态的振动分析。理论计算出的反应物几何构型与实验结果基本一致。

Abstract: Isomerization (H2CS→HCSH) of . thioformaldchydc is studied by means ofintrinsic reaction coordinate (IRC) method. The thecrctical results of transitionstate and the normal coordinates are presented. The geometry optimization of the reactant, the transition state and the tracing of IRC have been performed by using the energy-gradient method with the split-valence 4-31G basis set. The results are obtained in agreement with the experimental data.

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