| 二氯卡宾与甲醇及甲硫醇反应的拓扑积分和热力学与动力学性质 |
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| 引用本文： | 李志锋,李红玉,何文静.二氯卡宾与甲醇及甲硫醇反应的拓扑积分和热力学与动力学性质[J].天水师范学院学报,2009,29(2):59-61. |
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| 作者姓名： | 李志锋 李红玉 何文静 |
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| 作者单位： | 天水师范学院,生命科学与化学学院,甘肃,天水,741001 |
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| 基金项目： | 甘肃省教育厅科研基金 |
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| 摘 要： | 在b3lyp／6—311g（d，p）水平上运用经Wigner校正的Eyring过渡态理论和统计热力学方法，对CCI，与CHaMH（M=O，S）中C—H键、M—H键插入反应的热力学与动力学性质及其拓扑积分性质进行了研究。计算结果表明，在250～850K的温度范围内，更有利于CCl2插入甲醇O-H键生成产物P1CH3OCHCl2]的反应I（1）的发生．而在850-2200K的温度范围内，反应I（1）及I（2）插入C—H键，生成P3：Cl2HCCH2OH]没有明显的选择优势；CCl2插入甲硫醇O-H反应II（1）]及C—H反应II（2）]的适宜温度为400-1600K，低温下有利于生成CH3SCHCl2，而在高温下，反应II（1）及II（2）的选择性优势也不明显。最后，讨论了被插入C—H键、O—H键及S—H键中H原子的能量变化．
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| 关 键 词： | 卡宾 醇 插入 DFT AIM 热力学与动力学性质 |
Study on the Topological Integral and Thermodynamics and Dynamics Characters of Dichlorocarbene with Methyl Alcohol and Methyl Mercaptan |
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| Li Zhifeng,Li Hongyu,He Wenjing.Study on the Topological Integral and Thermodynamics and Dynamics Characters of Dichlorocarbene with Methyl Alcohol and Methyl Mercaptan[J].Journal of Tianshui Normal University,2009,29(2):59-61. |
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| Authors: | Li Zhifeng Li Hongyu He Wenjing |
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| Institution: | (School of Life Science and Chemistry, Tianshui Normal University, Tianshui Gansu 741001, China) |
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| Abstract: | The statistical thermodynamics and Eyring transition state theory with Wigner correction are used to study the thermodynamic and dynamics characters of reaction I（1） insertion O-H in CH3OH], reaction I（2） insertion C-H in CH3OH], reaction II（1） insertion S-H in CH3SH], reaction II（2） insertion C-H in CH3SH] in temperature range from 100K to 2200K. The results show that the appropriate reaction temperature rang is 250K to 2000K and 400K to 1600K at 1.0 atm for reaction I and II respectively. The rate constant and equilibrium constant are distinct in the range from 250K to 850K so that the reaction I（1） more easily occurs compare to the reaction I（2）, while the reactions are not selected in the temperature range from 850K to 2000 K. |
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| Keywords: | DFT AIM |
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