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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 Zunyaoa1, XiaoHeminga2, Gong Xuedong2, Ji Guangfu2
1.Department ofChemistry, Nanjing University ofScience and Technology, Nanjing 210094 Department ofChemical Engineering, YanchengInstitute ofTechnology, Yancheng 224003;2.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1, 肖鹤鸣2, 贡雪东2, 姬广富2
1.南京理工大学化学系, 南京 210094 盐城工学院化工系, 盐城 220003;2.南京理工大学化学系, 南京 210094
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
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