| DFT Studies on the Isomerization of Butene Double Bond Catalyzed by 1-Butyl-3-methyl-imidazolium in Ionic Liquid |
| |
| 作者姓名： | 李英霞 蒲敏 陈标华 李会英 刘坤辉 王文兴 |
| |
| 作者单位： | Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction，Beijing University of Chemical Technology，Beijing 100029，China，Education Ministry Key Laboratory of Science and Technology of Controllable Chemical Reaction，Beijing University of Chemical Technology，Beijing 100029，China |
| |
| 基金项目： | This work was supported by the National Natural Science Key Foundation of China (20490209) and Young Teacher Foundation of Beijing Chemical Technology University (QN0308) |
| |
| 摘 要： | 1 INTRODUCTION Butene and its isomers are important petroleum raw materials. Isomerization reaction of butene plays a key role in the course of C4 alkylation and its reaction mechanism has captured the attention of chemists all along1, 2]. As a green so…
|
DFT Studies on the Isomerization of Butene Double Bond Catalyzed by 1-Butyl-3-methyl-imidazolium in Ionic Liquid |
| |
| LI Ying-xia,PU Min,CHEN Biao-hua,LI Hui-Ying,LIU Kun-hui,WANG Wen-xing.DFT Studies on the Isomerization of Butene Double Bond Catalyzed by 1-Butyl-3-methyl-imidazolium in Ionic Liquid[J].Chinese Journal of Structural Chemistry,2005,24(5). |
| |
| Authors: | LI Ying-xia PU Min CHEN Biao-hua LI Hui-Ying LIU Kun-hui WANG Wen-xing |
| |
| Abstract: | The geometries of reactant, product and transition state of the title reaction have been optimized by using density functional theory (DFT) at the B3LYP/6-31G(d,p) and B3LYP/6- 311++G(d,p) levels.The variations of the bond parameters in the course of reaction were analyzed.The zero point energy corrections were performed by vibrational analysis.The equilibrium states and the transition state were verified according to the number of virtue frequency of geometry.The intrinsic reaction coordinates (IRC) were calculated from the transition state.The calculated results show that the double bond rearrangement of butene catalyzed by 1-butyl-3-methyl-imidazolium cation is a one-step reaction.The forward energy barrier of isomerization from 1-butene to 2- butene is about 193 kJmol-1 and the reverse energy barrier about 209 kJmol-1 at the B3LYP/6- 31G(d,p) level, which means that the reaction is easy to proceed at or above room temperature. |
| |
| Keywords: | 1-butyl-3-methyl-imidazolium ionic liquid butene double bond isomerization density functional theory |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
