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Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)
Yang Yong*, Zhang Weijun, Pei Shixin, Shao Jie, Huang Wei, Gao Xiaoming
Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Science, Hefei 230031
Abstract:
The reaction of N(4S)+CH3X(X=Cl、Br) was studied by the ab initio method. The geometries of the reactants, transition states and products were optimized at the MP2/6-311+G(d,p) level. The corresponding vibration frequencies were calculated at the same level. The single-point calculations for all the stationary points were carried out at the MP2/6-311++G(3df,2p) and the QCISD(T)/6-311+G(d,p) levels using the MP2/6-311+G(d,p) optimized geometries. The energies of all the stationary points were calculated by the G2MP2 method. The results of this theoretical study indicate that the reaction has three reaction channels: H abstraction reaction channel a, Cl or Br abstraction reaction channel b and substitution reaction channel c. For the N(4S)+CH3Cl reaction, reaction channel a is the main reaction channel. Reaction channels b and c may have a slight contribution in the reaction. For the N(4S)+CH3Br reaction, reaction channel a is the main reaction channel. Reaction channels b and c may have some contribution in the reaction.
Key words:  N(4S), Halogenated methane, ab initio, Reaction mechanism, Transition states
FundProject:
N(4S)+CH3X(X=Cl、Br)反应机理的理论研究
杨颙*, 张为俊, 裴世鑫, 邵杰, 黄伟, 高晓明
中国科学院安徽光学精密机械研究所, 合肥 230031
摘要:
利用ab initio方法对N(4S)+CH3X(X=Cl、Br)反应进行了理论研究,在MP2/6-311+G(d,p)水平上优化得到了反应途径上的反应物、过渡态和产物的几何构型和谐振频率,在MP2/6-311++G(3df,2p)和QCISD(T)/6-311+G(d,p)水平上进行单点能计算,并用G2MP2方法计算了所有物种的能量.计算结果表明,反应存在三条反应通道: H抽提反应通道a、 Cl或Br抽提反应通道b和替代反应通道c.对于N(4S)+CH3Cl反应, a反应通道是主反应通道, b和c反应通
关键词:  N(4S)+CH3X(X=Cl、Br)反应机理的理论研究
DOI:10.1088/1674-0068/18/6/908-912
分类号: