高等学校化学学报 ›› 2004, Vol. 25 ›› Issue (11): 2128-2130.

• 研究简报 • 上一篇    下一篇

OXO(X=Cl,Br)与H(2S)反应机理的量子化学研究

赵岷1,2, 刘朋军1, 常鹰飞1, 孙昊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. 渤海大学化学化工学院, 锦州121000
  • 收稿日期:2003-11-13 出版日期:2004-11-24 发布日期:2004-11-24
  • 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)资助.

Quantum Chemical Studies on the Reaction Mechanism of OXO(X=Cl, Br) with H(2S)

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

  1. 1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, China;
    2. College of Chemistry and Chemical Engineering, Bohai University, Jinzhou 121000, China
  • Received:2003-11-13 Online:2004-11-24 Published:2004-11-24

关键词: OXO, 微观反应机理, 过渡态

Abstract: The reaction mechanism of OXO(X=Cl, Br) with H(2S) was studied theoretically by using the B3LYP/6-311+G(3df, 3pd) 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 three channels, from which OH+XO, HO2+X and HX+O2 products could be obtained, respectively. Therefore, the channel to yield the products OH+XO is the dominant one in agreement with the experiments.

Key words: OXO, Microscopic reaction mechanism, Transition state

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