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ISSN 1000-6818CN 11-1892/O6CODEN WHXUEU
Acta Phys Chim Sin >> 2007,Vol.23>> Issue(08)>> 1229-1234     doi: 10.3866/PKU.WHXB20070817         中文摘要
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
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
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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.

Keywords: IClO2   Isomerization   Energy transition state   Structure transition states  
Received: 2007-01-24 Accepted: 2007-04-28 Publication Date (Web): 2007-06-14
Corresponding Authors: ZHENG Shi-Jun Email: sjzheng@mail.hebtu.edu.cn


Cite this article: ZHOU Jun-Hong; ZENG Yan-Li; ZHANG Xue-Ying; MENG Ling-Peng; ZHENG Shi-Jun. Reaction Mechanisms and Topological Studies of Electron Density for IClO2 Isomerization[J]. Acta Phys. -Chim. Sin., 2007,23 (08): 1229-1234.    doi: 10.3866/PKU.WHXB20070817
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