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AIM Study on the Reaction of CH2SH Radical with Fluorine Atom
?Cui-hong Sun,Yan-li Zeng,Ling-peng Meng,Shi-jun Zheng*
Author NameAffiliationE-mail
?Cui-hong Sun Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, China; Chemistry and Chemical Engineering College, Shijiazhuang University, Shijiazhuang 050035, China  
Yan-li Zeng Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, China  
Ling-peng Meng Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, China  
Shi-jun Zheng* Institute of Computational Quantum Chemistry, Hebei Normal University, Shijiazhuang 050016, China sjzheng@mail.hebtu.edu.cn, 
Abstract:
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.
Key words:  Radical reaction, Energy transition state, Structure transition state, Structure transitionregion, Topological analysis of electronic density
FundProject:国家自然科学基金
AIM Study on the Reaction of CH2SH Radical with Fluorine Atom
孙翠红,曾艳丽,孟令鹏,郑世钧*
摘要:
采用MP2(Full)/6-311G(d,p)、QCISD(T)/6-311++G(2df,p)和B3LYP/6-311G(d,p)方法研究了CH2SH自由基与F原子的反应.F原子通过进攻自由基上的C原子或S原子形成三种不同的反应通道.计算结果表明F原子进攻自由基上的C原子生成CH2S和HF为主要的反应通道.对反应进程中若干关键点进行了电子密度拓扑分析,找到了该反应的结构过渡区(结构过渡态)和能量过渡态.计算结果表明,对于比较显著的吸热或放热反应,其结构过渡区范围很小,对于吸热或放热不太显著的反应,结构过渡区范围较大.
关键词:  自由基反应,能量过渡态,结构过渡态,结构过渡区,电子密度拓扑
DOI:10.1088/1674-0068/21/02/123-130
分类号: