物理化学学报 >> 2007, Vol. 23 >> Issue (08): 1229-1234.doi: 10.3866/PKU.WHXB20070817

研究论文 上一篇    下一篇

IClO2异构化反应机理及电子密度拓扑研究

周俊红; 曾艳丽; 张雪英; 孟令鹏; 郑世钧   

  1. 河北师范大学化学与材料科学学院, 计算量子化学研究所, 石家庄 050016; 华东理工大学化学与分子工程学院, 上海 200237
  • 收稿日期:2007-01-24 修回日期:2007-04-28 发布日期:2007-08-03
  • 通讯作者: 郑世钧 E-mail:sjzheng@mail.hebtu.edu.cn

Reaction Mechanisms and Topological Studies of Electron Density for IClO2 Isomerization

ZHOU Jun-Hong; ZENG Yan-Li; ZHANG Xue-Ying; MENG Ling-Peng; ZHENG Shi-Jun   

  1. Institute of Quantum Chemistry, College of Chemistry and Material Science, Hebei Normal University, Shijiazhuang 050016; School of Chemistry and Molecular Engneering, East China University of Science and Technology, Shanghai 200237
  • Received:2007-01-24 Revised:2007-04-28 Published:2007-08-03
  • Contact: ZHENG Shi-Jun E-mail:sjzheng@mail.hebtu.edu.cn

摘要: 利用密度泛函理论方法研究了IClO2异构化反应机理. 优化得到了七种异构体, 其中OIClO和IClOO还未见报道, 对各异构体的热力学稳定性进行了比较. 找到了异构化过程的过渡态, 并通过内禀反应坐标(IRC)计算确认了各个异构体之间的相互转化关系. 从量子拓扑学的角度, 对典型异构化反应通道IRC途径上的各点进行了电子密度拓扑分析, 讨论了反应过程中化学键的断裂、生成以及化学键的变化规律, 找到了反应途径上的能量过渡态(ETS)和结构过渡态(STS).

关键词: IClO2, 异构化, 能量过渡态, 结构过渡态

Abstract: The isomerization reactions of IClO2 were studied by density functional theory. Seven isomers were optimized and two newisomers (OIClOand IClOO) were gained, IRC calculations were also been processed to validate the connection relationship of the isomers. From the view of topological analysis of the electronic density, the topological characters of the major critical points along the reaction pathway were analyzed, the changing rules of the chemical bonds were discussed, and the energy transition states (ETS) and structure transition states (STS) were found.

Key words: IClO2, Isomerization, Energy transition state, Structure transition states

MSC2000: 

  • O641