| CH3SH与CN自由基反应的理论研究 |
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| 引用本文： | 马咏梅,王艳丽.CH3SH与CN自由基反应的理论研究[J].化学与生物工程,2013,30(7):33-36,55. |
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| 作者姓名： | 马咏梅 王艳丽 |
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| 作者单位： | 1. 渭南师范学院化学与生命科学学院,陕西渭南 714000;西北工业大学理学院,陕西西安 710129
2. 西北工业大学理学院,陕西西安,710129 |
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| 基金项目： | 西北工业大学基础研究基金资助项目，渭南师范学院科研资助项目 |
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| 摘 要： | 在MP2／6—311G（d，p）水平上研究了CH3SH与CN自由基反应的机理，优化了所有驻点的几何构型，并进行了振动频率分析。用双水平方法G3MP2／／MP2／6—311G（d,p）构建了反应势能面。用RRKM理论计算了200-1000K温度范围内的速率常数，计算值与实验值符合较好。结果表明：CN自由基中的C抽取一SH上的H是主要反应通道，CH。S和HCN是主要反应产物。
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| 关 键 词： | 反应机理 反应能垒 速率常数 |
Theoretical Study on the Reaction of CH3SH with CN Free Radical |
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| MA Yong-mei
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WANG Yan-li.Theoretical Study on the Reaction of CH3SH with CN Free Radical[J].Chemistry & Bioengineering,2013,30(7):33-36,55. |
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| Authors: | MA Yong-mei WANG Yan-li |
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| Affiliation: | 1.College of Chemistry and Life Sciences,Weinan Normal University,Weinan 714000,China; 2.School of Natural and Applied Sciences,Northwestern Polytechnical University, Xi′an 710129,China) |
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| Abstract: | The reaction mechanism of CH3 SH with CN free radical was explored using MP2/6-311G（d, p） method. The geometries were optimized and vibrational frequencies were analyzed. The potential energy profiles were then refined at the G3MP2//MP2/6-311G（d,p） level. The rate constants for each channel were evaluated using RRKM theory over a wide temperature range of 200--1000 K. The total rate constants were in excellent agreement with the experiment values. The results showed that the dominant channel was the C atom in CN attacking H atom in --SH group to form CH3S and HCN. |
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| Keywords: | reaction mechanism reaction potential energy rate constant |
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