Acta Chimica Sinica ›› 2003, Vol. 61 ›› Issue (8): 1213-1219. Previous Articles     Next Articles

Original Articles

F+CH_3OH碰撞反应机机理和反应势能面

陈德展;杨仲年;王道平;孟琳   

  1. 山东师范大学化学系
  • 发布日期:2003-08-15

Reaction Mechanism and the Potential Engergy Surface of F+CH_3OH

Chen Dezhan;Yang Zhongnian;Wang Daoping;Meng Lin   

  1. Department of Chemistry, Shandong Normal University
  • Published:2003-08-15

Multiple-paths hydrogen abstraction reactions of fluorine -with CH_3OH have been investigated at the MP2 (full)/6-311 + + g(d, p) level. The potential energy surfaces (PES) for H-abstraction reaction from carbon atom and oxygen atom were given respectively. The results indicate that there is only one minimum energy path for hydrogen abstraction from carbon atom, while multiple paths were found for hydrogen abstraction from oxygen atom. All the stationary structures, frequencies as well as PES sketch of all channels were given, in which the dominant channel is by a five-member ring transition state. The calculated heat of reaction is 170.62 kj/mol for channel 1, 119.41 kJ/ mol for branch channel 6. The results are in good agreement with experimental data.

Key words: FLUORINE, METHANOL, POTENTIAL ENERGY SURFACES, REACTION MECHANISM, COLLISON, TRANSITION STATE THEORY, FREE RADICAL REACTION

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