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化学学报
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化学学报 ›› 2007, Vol. 65 ›› Issue (18): 1965-1969. 上一篇    下一篇

研究论文

丁烯自由基和O2反应机理的理论研究

刘海峰*,1,2, 闫华2, 刘志勇1, 王少龙1,2   

  1. (1第二炮兵工程学院 西安 710025)
    (2第二炮兵装备研究院第二研究所 北京 100085)
  • 投稿日期:2007-01-26 修回日期:2007-04-30 发布日期:2007-09-28
  • 通讯作者: 刘海峰

Theoretical Studies of Mechanism of Reaction between Butylene Radical and O2

LIU Hai-Feng*,1,2; YAN Hua2; LIU Zhi-Yong1; WANG Shao-Long1,2   

  1. (1 The Second Artillery Engineering College, Xi'an 710025)
    (2 The Second Institute of the Second Artillery Equipment Academe, Beijing 100085)
  • Received:2007-01-26 Revised:2007-04-30 Published:2007-09-28
  • Contact: LIU Hai-Feng

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应用量子化学密度泛函理论(DFT)对丁烯自由基C4H7和O2的反应机理进行了研究. 在B3LYP/6-31G(d,p)水平上优化了反应通道上的反应物、中间体、过渡态和产物的几何构型, 并计算出它们的振动频率和零点能(ZPVE), 并对能量进行了零点能校正. 计算结果表明, C4H7和O2形成三种氧环中间体, 再分别分解, 这是主要的反应形式. 生成物主要为羰基化合物, 其次还有一定比例的CO.

关键词: C4H7, 密度泛函理论, 反应通道

Using the density functional theory (DFT), the reaction mechanism of C4H7 with O2 was studied. At B3LYP/6-31G(d,p) level, the geometries of all species (reactants, transition states and products) were optimized and the vibration frequencies as well as zero point vibration energies (ZPVE) were also calculated. All the energies of the species were obtained with the correction of ZPVE. The calculated results suggest that the main pathways of the reaction were the decomposition of the three epoxy intermediates that were obtained first. Carbonyl compound was the main product, and a little CO was also obtained.

Key words: C4H7, density functional theory, reaction channel