Acta Phys. -Chim. Sin. ›› 2007, Vol. 23 ›› Issue (08): 1229-1234.doi: 10.3866/PKU.WHXB20070817

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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

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


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