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化学学报
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化学学报 ›› 2005, Vol. 63 ›› Issue (8): 703-710. 上一篇    下一篇

研究论文

CH3与NO反应机理的理论研究

戴国梁，王永成*，吕玲玲，王冬梅，耿志远   

  1. (西北师范大学化学化工学院 兰州 730070)
  • 投稿日期:2004-04-30 修回日期:2005-01-01 发布日期:2010-12-10
  • 通讯作者: 王永成

Theoretical Study on the Reaction of CH3 with NO

DAI Guo-Liang, WANG Yong-Cheng*, LÜ Ling-Ling, WANG Dong-Mei, GENG Zhi-Yuan   

  1. (Department of Chemistry, Northwest Normal University, Lanzhou 730070)
  • Received:2004-04-30 Revised:2005-01-01 Published:2010-12-10
  • Contact: WANG Yong-Cheng

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采用密度泛函B3LYP/6-311G**和高级电子相关耦合簇CCSD(T)/6-311G**方法计算研究了CH3与NO反应机理, 全参数优化了反应势能面上各驻点的几何构型, 用内禀反应坐标(IRC)计算和频率分析方法, 对过渡态进行了验证. 研究结果表明: CH3与NO是一多通道多步骤的复杂反应, 可以分别在单重态和三重态势能面上进行. 经过缔合, 氢转移和离解等复杂过程, 最终得到8种产物(P1～P8).

关键词: 反应机理, CH3, NO, 密度泛函

The reaction between methyl radicals and nitric oxide has been studied by using the B3LYP/6-311G** and the high-level electron-correlation CCSD(T)/6-311G** levels. The geometries of reactants, the transition states and the products were completely optimized. All the transition states are verified by the vibrational analysis and the internal reaction coordinate (IRC) calculations. The results show that the reaction is of multi-channel and multi-step. It may proceed on singlet and triplet potential energy surface (PES). Eight products, P1～P8, are obtained via the complex reaction channels, i.e. association, H-shift and dissociation.

Key words: reaction mechanism, methyl radical, nitric oxide, density functional theory