| 甲硫醛分子异构化反应的IRC解析 |
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| 引用本文： | 李学奎,李泽生,孙家钟,赵成大,夏欣夫.甲硫醛分子异构化反应的IRC解析[J].高等学校化学学报,1987,8(1):70. |
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| 作者姓名： | 李学奎 李泽生 孙家钟 赵成大 夏欣夫 |
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| 作者单位： | 1. 吉林大学理论化学研究所;
2. 东北师范大学化学系 |
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| 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。
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| 收稿时间： | 1985-10-05 |
IRC Approch to Isomerization of Thioformaldehyde |
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| Li Xuekui,Li Zhesheng,Sun Chiachung,Zhao Chengda,Xia Xinfu.IRC Approch to Isomerization of Thioformaldehyde[J].Chemical Research In Chinese Universities,1987,8(1):70. |
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| Authors: | Li Xuekui Li Zhesheng Sun Chiachung Zhao Chengda Xia Xinfu |
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| Institution: | 1. Institute of Theoretical Chemistry, Jilin University, Changchun;
2. Department of Chemistry, Northeast Normal University, Changchun |
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| 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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