| 4(3H)-嘧啶酮及其类似物互变异构的理论研究 |
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| 引用本文： | 李宝宗.4(3H)-嘧啶酮及其类似物互变异构的理论研究[J].化学研究,2007,18(1):54-56. |
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| 作者姓名： | 李宝宗 |
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| 作者单位： | 苏州人学,独墅湖校区化学化工学院,江苏,苏州,215123 |
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| 摘 要： | 采用密度泛函理论,在B3LYP/6-311G**基组水平上,计算并考察了4(3H)-嘧啶酮及其类似物(5-氟-4(3H)-嘧啶酮、4-巯基嘧啶和5-氟-4-巯基嘧啶)醇式结构和酮式结构进行结构互变质子迁移过程中的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.研究还表明,氢键在降低反应活化能方面起着重要的作用.
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| 关 键 词： | 4(3H)-嘧啶酮 互变异构 构象异构 密度泛函理论 |
| 文章编号： | 1008-1011（2007）01-0054-03 |
| 收稿时间： | 2006-11-09 |
| 修稿时间： | 2006年11月9日 |
Theoretical Investigation on Tautomerism in 4(3H)-Pyrimidinone and its Analogues |
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| LI Bao-zong.Theoretical Investigation on Tautomerism in 4(3H)-Pyrimidinone and its Analogues[J].Chemical Research,2007,18(1):54-56. |
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| Authors: | LI Bao-zong |
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| Abstract: | The processes of the proton transfer between the keto tautomer and the enol one of 4(3H)-pyrimidinone and its analogues were investigated by using density functional theory at B3LYP/6-311G** leve1.The two possible reaction pathways are:(a) intramolecular proton transfer;(b) water assisted intermolecular transfer.The calculated results showed that process(b) has lower activation energies than that of(a) because of the formation of hydrogen bonded complexes in(b).It is likely that the hydrogen bonds formed in the complexes play an important role in lowering the activation energy. |
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| Keywords: | 4(3H)-pyrimidinone tautomerization conformational isomerization density functional theory |
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