Please wait a minute...
Acta Physico-Chimica Sinica  2007, Vol. 23 Issue (08): 1229-1234    DOI: 10.3866/PKU.WHXB20070817
Article     
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
Download:   PDF(1031KB) Export: BibTeX | EndNote (RIS)      

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: 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. Acta Physico-Chimica Sinica, 2007, 23(08): 1229-1234.

URL:

http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/10.3866/PKU.WHXB20070817     OR     http://www.whxb.pku.edu.cn/Jwk_wk/wlhx/Y2007/V23/I08/1229

[1] LIU Dan-Yang, WANG Wan-Luo, XU Shou-Hong, LIU Hong-Lai. Photo-Responsivity of Azobenzene-Containing Glycolipid within Liquid-Gas Interface[J]. Acta Physico-Chimica Sinica, 2017, 33(4): 836-844.
[2] WANG Xin, ZHANG Yu-Jin, WANG Chuan-Kui. Optical Properties and Responsive Mechanism of Carbazole-Based Two-Photon Fluorescent Probes for the Detection of Hypochlorite[J]. Acta Physico-Chimica Sinica, 2016, 32(12): 2913-2920.
[3] YUAN Shu-Wei, LÜ Rong, YU An-Chi. Photoisomerization Kinetics of IR125 and HDITCP in Ionic Liquids with Different Cation Alkyl Chain Lengths[J]. Acta Physico-Chimica Sinica, 2014, 30(5): 987-993.
[4] YU Hai-Ling, ZHANG Meng-Ying, HONG Bo, CHENG Zhi Qiang, WANG Jiao, TIAN Dong-Mei, QIU Yong-Qing. Nonlinear Optical Properties of Green Fluorescent Protein Chromophore Coupled Diradicals[J]. Acta Physico-Chimica Sinica, 2013, 29(12): 2543-2550.
[5] ZHANG Jin-Gui, QIAN Wei-Zhong, TANG Xiao-Ping, SHEN Kui, WANG Tong, HUANG Xiao-Fan, WEI Fei. Influence of Catalyst Acidity on Dealkylation, Isomerization and Alkylation in MTA Process[J]. Acta Physico-Chimica Sinica, 2013, 29(06): 1281-1288.
[6] LI Ling-Ling, NIE Xiao-Wa, SONG Chun-Shan, GUO Xin-WenP. Isomerization Mechanismof Xylene Catalyzed by H-ZSM-5 Molecular Sieve[J]. Acta Physico-Chimica Sinica, 2013, 29(04): 754-762.
[7] MA Chi-Cheng, PU Min, WEI Min, LI Jun-Nan, LI Zhi-Hong. Two Possible Photoreaction Pathways on the L-Valine Optical Isomerization[J]. Acta Physico-Chimica Sinica, 2012, 28(08): 1830-1836.
[8] LI Yan-Feng, ZHU Ji-Qin, LIU Hui, HE Peng, WANG Peng, TIAN Hui-Ping. Theoretical Study of the Double-Bond Isomerization of 1-Hexene to cis-2-Hexene over ZSM-5 Zeolite[J]. Acta Physico-Chimica Sinica, 2011, 27(05): 1081-1088.
[9] SONG Hua, DONG Peng-Fei, ZHANG Xu. Effect of Al Content on the n-Pentane Isomerization of the Solid Superacid Pt-SO2-4 /ZrO2-Al2O3[J]. Acta Physico-Chimica Sinica, 2010, 26(08): 2229-2234.
[10] SHEN Qian, GAN Lin, LIU Song, CAO Yang, WANG Zhen-Xing, HUI Jing-Shu, GUO Xue-Feng. Reversible Photomodulation of Organic Transistor Performance by Conformation-Induced Capacitive Coupling[J]. Acta Physico-Chimica Sinica, 2010, 26(07): 1941-1946.
[11] WANG Luo-Xin, YI Chang-Hai, ZOU Han-Tao, XU Jie, XU Wei-Lin. cis-trans Isomerization of Azobenzene Confined inside an Armchair (8,8) Single-Walled Carbon Nanotube[J]. Acta Physico-Chimica Sinica, 2010, 26(01): 149-154.
[12] ZHU Yue, PU Min, HE Jing, EVANS David G.. Photoisomerization Mechanism of the Trans-cis Azobenzene Sulphonate Derivatives[J]. Acta Physico-Chimica Sinica, 2009, 25(11): 2296-2304.
[13] SONG Bing-Lei, ZHAO Jian-Xi. Adsorption of Photosensitive Quaternary Ammonium Gemini Surfactant a4-6-m at the Air/Water Interface[J]. Acta Physico-Chimica Sinica, 2009, 25(10): 2020-2025.
[14] LI Wen-Zuo; CHENG Jian-Bo; LI Qing-Zhong; GONG Bao-An; SUN Jia-Zhong. Structures and Isomerization Reactions of the Germylenoid H2GeClMgCl in Solution[J]. Acta Physico-Chimica Sinica, 2009, 25(01): 121-125.
[15] WANG Luo-Xin; TUO Xin-Lin; XU Jie; LI Song-Nian; WANG Xiao-Gong. Effect of Trans-Cis Isomerization on the Sensitivity of Energetic Azo-Compounds[J]. Acta Physico-Chimica Sinica, 2008, 24(10): 1756-1760.