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化学学报
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化学学报 ›› 2004, Vol. 62 ›› Issue (7): 662-666. 上一篇    下一篇

研究论文

OXO（X=Cl, Br）与X(2P3/2)反应机理的理论研究

赵岷1,2, 刘朋军1, 孙昊1, 常鹰飞1, 潘秀梅1, 苏忠民1, 王荣顺1   

  1. 1. 东北师范大学化学学院, 功能材料化学研究所, 长春, 130024;
    2. 渤海大学化学与食品科学学院, 锦州, 121000
  • 投稿日期:2003-06-12 修回日期:2003-10-20 发布日期:2014-02-18
  • 通讯作者: 王荣顺,E-mail:wangrs@nenu.edu.cn E-mail:wangrs@nenu.edu.cn
  • 基金资助:
    教育部"跨世纪优秀人才培养计划"基金(教技函[2001]3)和东北师范大学青年教师基金(No.111382)资助项目.

Theoretical Study on the Reaction Mechanism of OXO(X=Cl, Br) with X(2P3/2)

ZHAO Min1,2, LIU Peng-Jun1, SUN Hao1, CHANG Ying-Fei1, PAN Xiu-Mei1, SU Zhong-Min1, WANG Rong-Shun1   

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024;
    2. School of Science of Chemistry and Food, Bohai University, Jinzhou 121000
  • Received:2003-06-12 Revised:2003-10-20 Published:2014-02-18

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用密度泛函B3LYP/6-311+G**和高级电子相关的组态相互作用QCISD(T)/6-311+G**方法研究了OXO与X(2P3/2)双自由基反应的微观机理.研究结果表明:该反应存在两个反应通道,产物分别为XO和X2+O2.由于形成产物XO的活化势垒较低,因而是主要反应通道,这与实验观察到的结果是一致的.而形成X2+O2的通道从动力学上看是不利的.

关键词: OXO, X(2P3/2), 反应机理, 过渡态

The reaction mechanism of OXO with X(2P3/2) has been studied theoretically by using the B3LYP/6-311+G** and the high-level electron-correlation QCISD(T)/6-311+G** at single-point. The results show that the mechanism for the title reaction involves two channels, producing XO and X2+O2 products respectively. The channel to yield XO is the dominant one with lower energy barrier. The results are in good agreement with experiments. The route to X2+O2 is difficult kinetically.

Key words: OXO, X(2P3/2), reaction mechanism, transition state