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.
出处
《计算机与应用化学》
CAS
CSCD
北大核心
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)~~
