| 丙烯酸正丁酯聚合的Diels-Alder反应机理理论研究 |
| |
| 引用本文： | 张翠丽,王学业,刘丽明,王艳玲,彭新宇. 丙烯酸正丁酯聚合的Diels-Alder反应机理理论研究[J]. 计算机与应用化学, 2008, 25(6) |
| |
| 作者姓名： | 张翠丽 王学业 刘丽明 王艳玲 彭新宇 |
| |
| 作者单位： | 湘潭大学化学学院,环境友好化学与应用省部共建教育部重点实验室,湖南,湘潭,411105 |
| |
| 基金项目： | 国家自然科学基金，湖南省教育厅资助项目 |
| |
| 摘 要： | 本文从理论上对丙烯酸正丁酯(nBA)自引发聚合的Diels-Alder反应机理进行了研究.利用DFT方法在UB3LYP/6-31G*水平上对反应的最低能量路径进行了计算,各驻点能量分别采用MP2/6-311G**和B3LYP/6-311 G(3df;2p)进一步精确计算.结构表明:此Diels-Alder反应仅包括一种途径,即路径(I),另一条途径在热力学不支持.
|
| 关 键 词： | 密度泛函理论(DFT) Diels-Alder反应 丙烯酸正丁酯 内禀反应坐标(IRC) |
Modeling the Diels-Alder reaction of the spontaneous initiation of the polymerization of n-butyl acrylate |
| |
| Zhang Cuili,Wang Xueye,Liu Liming,Wang Yanling,Peng Xinyu. Modeling the Diels-Alder reaction of the spontaneous initiation of the polymerization of n-butyl acrylate[J]. Computers and Applied Chemistry, 2008, 25(6) |
| |
| Authors: | Zhang Cuili Wang Xueye Liu Liming Wang Yanling Peng Xinyu |
| |
| Abstract: | The mechanism for Diels-Alder reactions of the spontaneous initiation polymerization of n-butyl acrylate(nBA)was investigated theoretically.The minimum energy path(MEP)of the reaction was calculated by using the density functional theory(DFT)at the UB3LYP/6-31G~* level,and the energies of stationary points were further refined at the MP2/6-311G** level and B3LYP/6-311 G(3df,2p)level.It is found that the Diels-Alder reaction only involves one channel,which is the channel(I),and the other channel is not favorable in thermodynamics. |
| |
| Keywords: | density functional theory (DFT) Diels-Alder reaction n-butyl acrylate intrinsic reaction coordination (IRE) |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
