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Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (01): 8-18. Previous Articles     Next Articles

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HNCX (X＝O, S)和F反应机理及电子密度拓扑分析

孙翠红1,2，曾艳丽1，许保恩1,2，王俊敏3，李晓艳1，孟令鹏*,1   

  1. (1 河北师范大学化学与材料科学学院 石家庄 050016)
    (2 石家庄学院化工学院 石家庄 050035)
    (3 河北农业大学理学院 保定 071001)5. 河北师范大学 化学与材料科学学院 计算量子化学研究所
  • 投稿日期:2010-06-30 修回日期:2010-08-31 发布日期:2010-09-18
  • 通讯作者: 孟令鹏 E-mail:menglp@mail.hebtu.edu.cn
  • 基金资助:

    国家自然科学基金项目;国家自然科学基金项目;国家自然科学基金项目;河北省自然科学基金;河北省自然科学基金;河北省教育厅基金项目;石家庄学院自然科学研究项目

Reaction Mechanisms and Topological Studies of Electron Density on the Reaction of HNCX (X＝O, S) and F

Sun Cuihong1,2 Zeng Yanli1 Xu Baoen1,2 Wang Junmin3 Li Xiaoyan1 Meng Lingpeng*,1   

  1. (1 College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016)
    (2 College of Chemical Engineering, Shijiazhuang University, Shijiazhuang 050035)
    (3 College of Science, Agricultural University of Hebei, Baoding 071001)
  • Received:2010-06-30 Revised:2010-08-31 Published:2010-09-18

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Six possible reaction channels for the reaction of HNCX (X＝O, S) and F have been studied at the G3B3//B3LYP/6-311＋＋G(d,p) levels. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density, and the T-shaped structure transition states and ring-shaped structure transition regions have been found in the reactions.

Key words: HNCO, HNCS, T-shape structure transition state, structure transition region, topological analysis of electron density

CLC Number: