| 3-氨基-2-吡啶酮互变异构的密度泛函理论计算 |
| |
| 引用本文： | 国永敏,李宝宗.3-氨基-2-吡啶酮互变异构的密度泛函理论计算[J].化学研究,2006,17(2):74-76. |
| |
| 作者姓名： | 国永敏 李宝宗 |
| |
| 作者单位： | 苏州大学,化学化工学院,江苏,苏州,215123 |
| |
| 基金项目： | 国家自然科学基金资助项目(20543001) |
| |
| 摘 要： | 采用密度泛函理论,在B3LYP/6-3 l1G**基组水平上,计算并考察了3-氨基-2-吡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： | 3-氨基-2-吡啶酮 互变异构 密度泛函理论 活化能 |
| 文章编号： | 1008-1011（2006）02-0074-03 |
| 收稿时间： | 2006-02-21 |
| 修稿时间： | 2006年2月21日 |
Density Functional Theory Calculations on Tautomerism of 3-Amino-2-pyridone |
| |
| GUO Yong-min,LI Bao-zong.Density Functional Theory Calculations on Tautomerism of 3-Amino-2-pyridone[J].Chemical Research,2006,17(2):74-76. |
| |
| Authors: | GUO Yong-min LI Bao-zong |
| |
| Abstract: | The processes of proton transfer between the ketone tautomer and the enol tautomer of 3-amino-2-pyridone were investigated by using density functional theory at B3LYP/6-311G~(**) leve1.The two possible reaction pathways,(a) intramolecular proton transfer and(b) water-assisted intermolecular transfer,were investigated.The calculated results showed that processes(b) has lower activation energies than that of process(a).It is likely that the hydrogen bonds formed in the complexes play an important role in proton transfer process in the later reaction pathway. |
| |
| Keywords: | 3-amino-2-pyridone tautomerism density functional theory activation energy |
| 本文献已被 CNKI 维普 万方数据 等数据库收录！ |
|
