Yang Yong, Zhang Weijun, Pei Shixin, Shao Jie, Huang Wei, Gao Xiaoming. Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 908-912. doi: 10.1088/1674-0068/18/6/908-912
Citation: Yang Yong, Zhang Weijun, Pei Shixin, Shao Jie, Huang Wei, Gao Xiaoming. Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 908-912. doi: 10.1088/1674-0068/18/6/908-912

Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)

doi: 10.1088/1674-0068/18/6/908-912
Funds:  Project supported by CAS Knowledge Creative Program (KJCX2-SW-H08) and the National Natural Science Foundation of China(20477043).
  • Received Date: 2004-09-02
  • 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.
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Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)

doi: 10.1088/1674-0068/18/6/908-912
Funds:  Project supported by CAS Knowledge Creative Program (KJCX2-SW-H08) and the National Natural Science Foundation of China(20477043).

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.

Yang Yong, Zhang Weijun, Pei Shixin, Shao Jie, Huang Wei, Gao Xiaoming. Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 908-912. doi: 10.1088/1674-0068/18/6/908-912
Citation: Yang Yong, Zhang Weijun, Pei Shixin, Shao Jie, Huang Wei, Gao Xiaoming. Theoretical Study on the Reaction Mechanism of N(4S)+CH3X(X=Cl、Br)[J]. Chinese Journal of Chemical Physics , 2005, 18(6): 908-912. doi: 10.1088/1674-0068/18/6/908-912

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