Theoretical Study on the Mechanism of CH_3CCl_2 and NO_2 Reaction

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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.

A detailed theoretical study has been performed for the mechanism of the CHaCCl2 ＋NOz reaction by the BMK/6-311A-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 NO2 would attack the C atom in the--CCl2 of CHaCCl2 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 CHaCClO and CHaCCl2O are the most favorable products.

作者:

张敬来汪欣李亚

机构地区:

河南大学化学化工学院分析和环境科学研究所

出处:

《betway官方app 学报：自然科学版》 CAS 北大核心 2016年第1期74-78,共5页

基金:

国家自然科学基金(21376063 21476061)

关键词:

ZH CCl2 NO2 反应机理理论研究

CH3CCl2 NO2 mechanism theoretical study

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