| CH3SCH3与H2O2反应机理的理论研究 |
| |
| 引用本文： | 卞贺,张士国,夏道宏. CH3SCH3与H2O2反应机理的理论研究[J]. 石油学报(石油加工), 2009, 25(3): 401-406 |
| |
| 作者姓名： | 卞贺 张士国 夏道宏 |
| |
| 作者单位： | 1. 中国石油大学（华东）;2. 滨州学院; |
| |
| 摘 要： | 采用密度泛函B3LYP方法，在6-311+G(d,p)基组水平上研究了CH3SCH3与H2O2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，用内禀反应坐标(IRC)计算和频率分析方法对过渡态的真实性进行了验证。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，找到了一条可行的反应通道。结果表明，CH3SCH3与H2O2反应主要经历了O对S的进攻、H转移以及O-O键断裂的历程。
|
| 关 键 词： | 二甲硫醚 过氧化氢 反应机理 电子密度拓扑分析 |
| 收稿时间： | 2008-05-13 |
| 修稿时间： | 2009-01-05 |
THEORETICAL STUDY ON THE MECHANISM OF THE REACTION OF CH3SCH3 WITH H2O2 |
| |
| BIAN He,ZHANG Shi-guo,XIA Dao-hong. THEORETICAL STUDY ON THE MECHANISM OF THE REACTION OF CH3SCH3 WITH H2O2[J]. Acta Petrolei Sinica (Petroleum Processing Section), 2009, 25(3): 401-406 |
| |
| Authors: | BIAN He ZHANG Shi-guo XIA Dao-hong |
| |
| Abstract: | Density function theory (DFT) B3LYP method was employed to study the reaction mechanism of CH3SCH3 and H2O2 at the level of 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 vibration analysis and the IRC analysis testified the authenticity of intermediates and transition state. One feasible reaction pathway of this reaction was studied. The results showed that the reaction pathway might involve the attack of O to S, O-O bond cleavage and hydrogen transfer. |
| |
| Keywords: | dimethyl sulfide hydrogen peroxide reaction mechanism topological analysis of electronic density |
|
| 点击此处可从《石油学报(石油加工)》浏览原始摘要信息 |
|
点击此处可从《石油学报(石油加工)》下载全文 |
