Acta Chimica Sinica ›› 1999, Vol. 57 ›› Issue (3): 244-250. Previous Articles     Next Articles

Original Articles

F与自由基CH~2OH反应理论研究

竺树铭;储焰南;周金刚;周士康   

  1. 中国科学院安徽光学精密机械研究所.合肥(230031);中国科学院激光光谱学开 放研究实验室
  • 出版日期:1999-03-15 发布日期:1999-03-15

Theoretical studies on reaction of F with CH~2OH radical

Zhu Shuming;Chu Yannan;Zhou Jingang;Zhou Shikang   

  1. Anhui Inst Opt & Fine Mech, Acad Sinica.Hefei(230031)
  • Online:1999-03-15 Published:1999-03-15

The potential energy surface of the reaction of F atom with .CH~2OH is studied by ab initio MO method. The structure parameters, vibration frequencies and energy of each stationary point on its potential energy surface are given. G2(MP2, SVP) method is applied in the calculations. Results show that: firstly, the proton on the oxygen migrates to the carbon forming a methyl group and the methyl group rotates, then one of its protons binds to the fluorine, thereby leading to the formation of HF and CH~2O. The calculated exothermic energy (455.9kJ.mol^-^1) agrees with the experiment result (439kJ. mol^-^1). In addition, a possible explanation for the absence of CHOH in the products, which was previously observed using IR spectroscopy, is given.

Key words: FLUORINE, AB INITIO CALCULATION, POTENTIAL ENERGY SURFACES, INFRARED SPECTROPHOTOMETRY

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