摘要
采用DFT理论的B3LYP方法,在6-311+G(d,p)基组水平上研究了1-己烯与H2S生成己硫醇的反应机理,全参数优化了反应势能面上各驻点的几何构型;振动分析和内禀反应坐标(IRC)分析结果证实了中间体和过渡态的真实性,计算所得的键鞍点电荷密度的变化情况也确认了反应过程。1-己烯与H2S反应生成1-己硫醇和2-己硫醇的相应活化能为204.0和177.1 kJ/mol。
A density functional theory was employed to identify the mechanism of the reaction of 1-hexene with H2S to form hexanethiol with the 6-311＋G（d,p） basis sets.Geometries of the stationary points were completely optimized.The transition states were validated by the vibration analysis and the internal reaction coordinate（IRC） calculations.The authenticity of intermediates and transition states were testified by the vibration analysis and the IRC analysis.The corresponding activation energies were 204.0 and 177.1 kJ/mol in the reaction of 1-hexene with H2S to form 1-hexanethiol and 2-hexanethiol,respectively.
出处
《石油学报（石油加工）》
EI
CAS
CSCD
北大核心
2011年第3期381-386,共6页
Acta Petrolei Sinica(Petroleum Processing Section)
基金
山东省自然科学基金项目(ZR2010BL016)资助
关键词
己硫醇
H2S
反应机理
电子密度拓扑分析
hexanethiol
H2S
reaction mechanism
topological analysis of electronic density
