丙烯酸正丁酯聚合的Diels-Alder反应机理理论研究(英文)  

Modeling the Diels-Alder reaction of the spontaneous initiation of the polymerization of n-butyl acrylate

作　　者：张翠丽[1] 王学业[1] 刘丽明[1] 王艳玲[1] 彭新宇[1] 

机构地区：[1]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

出　　处：《计算机与应用化学》2008年第6期659-662,共4页Computers and Applied Chemistry

基　　金：国家自然基金项目(50675185);湖南省教育厅科研基金(05A002)~~

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.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.

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) 

分 类 号：TQ028.32[化学工程]