| 2-嘧啶酮互变异构的密度泛函理论计算 |
| |
| 引用本文： | 李艳荣,国永敏,李宝宗.2-嘧啶酮互变异构的密度泛函理论计算[J].海南师范大学学报(自然科学版),2006,19(3):256-258. |
| |
| 作者姓名： | 李艳荣 国永敏 李宝宗 |
| |
| 作者单位： | 1. 苏州大学化学化工学院,江苏,苏州,215123;克山县环保局,黑龙江,克山,161600
2. 苏州大学化学化工学院,江苏,苏州,215123 |
| |
| 摘 要： | 采用密度泛函理论,在B3LYP/6-3l1G**基组水平上,计算并考察了2-嘧啶酮分子酮式和烯醇式结构进行结构互变的质子迁移过程中的2种可能途径(:a)分子内质子迁移(;b)水助质子迁移.计算结果表明,途经b所需要的活化能较小,氢键在降低反应活化能方面起着重要作用.
|
| 关 键 词： | 2-嘧啶酮 互变异构 密度泛函理论 活化能 |
| 文章编号： | 1671-8747(2006)03-0256-03 |
| 修稿时间： | 2006年2月25日 |
Density functional theory calculations on tautomerism of 2-pyrimidinones |
| |
| LI Yan-rong,GUO Yong-min,LI Bao-zong.Density functional theory calculations on tautomerism of 2-pyrimidinones[J].Journal of Hainan Normal University:Natural Science,2006,19(3):256-258. |
| |
| Authors: | LI Yan-rong GUO Yong-min LI Bao-zong |
| |
| Abstract: | The processes of the proton transfer between the ketone tautomer and the enol tautomer of 2-pyrimidinones were investigated by using density functional theory at B3LYP/6-311G** leve1.The two possible reaction pathways:(a)intramolecular proton transfer;(b)water-assisted intermolecular transfer were investigated in this paper.The calculated results showed that the process(b)has lower activation energies than that of the processes(a)because of the form action of hydrogen-bonded complexes in(b).It is likely that the hydrogen bonds formed in the complexes play an important role in proton transfer processes in the later reaction pathway. |
| |
| Keywords: | 2-pyrimidinones tautomerism density functional theory activation energy |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
|
