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A Study on the Mechanism of the Reaction Cl+F2→ClF+F and F+ClF′→ClF+F′with Density Functional Theory (DFT)
Wang Zunyaoa,XiaoHeminga,Gong Xuedong,Ji Guangfu
Author NameAffiliation
Wang Zunyaoa Department ofChemistry, Nanjing University ofScience and Technology, Nanjing 210094 Department ofChemical Engineering, YanchengInstitute ofTechnology, Yancheng 224003 
XiaoHeminga Department ofChemistry, Nanjing University ofScience and Technology, Nanjing 210094 
Gong Xuedong Department ofChemistry, Nanjing University ofScience and Technology, Nanjing 210094 
Ji Guangfu Department ofChemistry, Nanjing University ofScience and Technology, Nanjing 210094 
Abstract:
The mechanismof the reactions Cl+F2→ClF+F and F+ClF′→ClF+F′were investigated by density functional theory (DFT) at B3LYP/6-311G* level. The transition state of the former reaction is a triangle and it’s activation energy 15.57kJ·mol-1. The latter one is linear and triangle and their activate energy is 11.52 and 196.25kJ·mol-1, respectively. All the results are verified by vibrational analysis and IRC calculations.
Key words:  DFT method, Halogen, Fluorine, Chlorine, Transitionstate
FundProject:
Cl+F2→ClF+F和F+ClF′→ClF+F′反应机理的密度泛函理论研究
王遵尧,肖鹤鸣,贡雪东,姬广富
摘要:
用密度泛函理论(DFT)B3LYP方法,在6-311G基组下,计算研究了反应Cl+F2→ClF+F和对称反应F+ClF′→ClF+F′的机理。求得前者的过渡态为三角形,活化能为15.57kJ*mol-1;后者的过渡态为线形和三角形,活化能分别为11.52和196.25kJ*mol-1。结果均经过振动分析和IRC计算验证。
关键词:  DFT方法  卤素      过渡态
DOI:10.1088/1674-0068/13/5/533-538
分类号: