| CH_3CCl_2与NO_2反应机理的理论研究 |
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| 作者单位： | ;1.河南大学化学化工学院;2.分析和环境科学研究所 |
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| 摘 要： | 运用密度泛函方法BMK/6-311+G(d,p)和组合能量算法BMC-CCSD,研究了CH_3CCl_2与NO_2的反应机理,得到了体系的势能面信息和详细的反应机理.反应物发生碰撞后,其中NO_2中的N原子和O原子可以分别进攻CH_3CCl_2中-CCl_2基团上的C原子而首先形成络合物,然后从络合物开始经历一个或者多个过渡态生成产物或者直接分解成产物.共找到了11条反应通道,计算结果表明CH_3CClO和CH_3CCl_2O是反应的主要产物.
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| 关 键 词： | CH3CCl2 NO2 反应机理 理论研究 |
Theoretical Study on the Mechanism of CH_3CCl_2 and NO_2 Reaction |
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| Institution: | ,Institute of Environmental and Analytical Sciences,College of Chemistry and Chemical Engineering,Henan University |
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| Abstract: | A detailed theoretical study has been performed for the mechanism of the CH_3CCl_2+NO_2 reaction by the BMK/6-311+G(d,p)and BMC-CCSD method.The potential energy information has been confirmed.Moreover the detailed reaction mechanism is elucidated.Firstly,the N atom or O atom NO_2 would attack the C atom in the-CCl_2 of CH_3CCl_2 to form a complex.Next,the complex would dissociate into the various products via the transition states.Alternatively,the product would generated without any transition state.The theoretical result presents that CH_3CClO and CH_3CCl_2O are the most favorable products. |
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| Keywords: | CH3CCl2 NO2 mechanism theoretical study |
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