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AIM Study on the Reaction of CH2SH Radical with Fluorine Atom

Chinese Journal of Chemical Physics 2008年第2期21卷 123-130页

作者： Cui-hong Suna Yan-li Zeng Ling-peng Meng Shi-jun Zheng Institute of Computational Quantum Chemistry Hebei Normal University Shijiazhuan& 050016 China Chemistry and Chemical Engineering College Shijiazhuang University Shijiazhuang 050035 China

The reaction of CH2SH radical with fluorine atom was studied at the levels of B3LYP/6-311G（d,p） and MP2（Full）/6-311G（d,p）. The computational results show that the reaction has three channels and proceeds by the addition of fluorine atoms on carbon or sulfur sites of CH2SH, forming initial intermediates. The calculated results show that the channel, in which fluorine attaches to the carbon atom to form CH2S and HF, is the most likely reaction pathway. Topological analysis of electron density was carried out for the three channels. The change trends of the chemical bonds on the reaction paths were discussed. The energy transition states and the structure transition regions （states） of the three channels were found. The calculated results show that the structure transition regions are broad in unobvious exothermic reactions or unobvious endothermic reactions, and are narrow in obvious exothermic reactions or obvious endothermic reactions.

关键词： Radical reaction Energy transition state structure transition state structure transition region Topological analysis of electronic density

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AIM Study on Reaction HNCX→HXCN （X=O, S and Se）

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Chinese Journal of Chemistry 2005年第9期23卷 1187-1192页

作者：曾艳丽孟令鹏郑世钧 Institute of Computational Quantum Chemistry College of Chemistry Hebei Normal University Shijiazhuang Hebei 050091 China

The reactions of HNCO to HOCN, HNCS to HSCN and HNCSe to HSeCN have been studied at MP2/6-311 ＋＋ G（2df, pd）//B3LYP/6-311 ＋＋G（2df, pd） level. Geometries of the reactants, transition states and products have been optimized and geometries of the transition states are reported for the first time. The reasons why HNCO and HNCS instead of HOCN and HSCN were easily detected have been explained. It was predicted that HNCSe will be more easily detected than HSeCN. The breakage and formation of the chemical bonds in the reactions have been discussed by the topological analysis method of electronic density. The calculated results show that there are two kinds of structure transition states （STS） in reactions studied.

关键词： topological analysis of electronic density structure transition state isocyanic acid isothiocyanic acid,isoselenocyanic acid

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