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Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (08): 1229-1234    DOI: 10.3866/PKU.WHXB20070817
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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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 wordsIClO2      Isomerization      Energy transition state      Structure transition states     
Received: 24 January 2007      Published: 14 June 2007
MSC2000:  O641  
Corresponding Authors: ZHENG Shi-Jun     E-mail:
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. Acta Physico-Chimica Sinica, 2007, 23(08): 1229-1234.

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