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化学学报
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化学学报 ›› 2001, Vol. 59 ›› Issue (12): 2099-2104. 上一篇    下一篇

研究论文

CH3NO2+X(X=H, OH, CH3, CH2[^3B1], O[^3P])→CH2NO2+XH吸氢反应过渡态 结 构和反应位垒的DFT计算研究

冀永强;冯文林;徐振峰;雷鸣;郝茂荣   

  1. 北京化工大学理学院.北京(100029)
  • 发布日期:2001-12-15

CH3NO2+X(X=H, OH, CH3, CH2[^3B1], O[^3P])→CH2NO2+XH transition states structures and potential barriers DFT study of absorption hydroen reaction

Ji Yongqiang;Feng Wenlin;Xu Zhenfeng;Lei Ming;Hao Maorong   

  1. Beijing Univ Chem Technol, Beijing 100029, Dept of insect.Beijing (100029)
  • Published:2001-12-15

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采用DFT(B3LYP)方法，分别在6-311g(d,p),6-311++g(d,p)和自洽相关基组cc-pVIZ水平上优化了基态硝基甲烷和自由基H,OH,CH3,CH2[^3B1]以及O[^3P]等发生吸氢反应时的过渡态结构，并计算了反应的位垒。研究表明，对同一反应，不同基组下优化得到的过渡态几何结构基本一致；反应位垒数值的大小也基本接近，经校正，硝基甲烷同自由基反应位垒的理论计算值同实验结果基本吻合。

关键词: 甲烷P, 硝基化合物, 过渡态理论, 反应位垒

The fully optimized geometries of the reactants, products and transition states for the reaction of nitromethane with H, OH, O, CH2 and CH3 radicals are calculated using DFT(B3LYP) method at the level of 6-311g(d, f), 6-311++g(d, f) and consistent correlation basis set cc-pVTZ respectively. The geometrical structures of the transition states of these reactions optimized by DFT techniques with the different basis sets show a better agreement. Using zero point energy correlation, we conclude that potential barriers of reaction of nitromethane with H, OH, CH2, O and CH3 radicals predicted are in good consistence with experimental data.

Key words: METHANE P, NITRO COMPOUNDS, TRANSITION STATE THEORY

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