2-嘧啶酮互变异构的密度泛函理论计算  

Density functional theory calculations on tautomerism of 2-pyrimidinones

作　　者：李艳荣[1,2] 国永敏[1] 李宝宗[1] 

机构地区：[1]苏州大学化学化工学院 [2]克山县环保局,黑龙江克山161600

出　　处：《海南师范学院学报（自然科学版）》2006年第3期256-258,共3页Journal of Hainan Normal University:Natural Science

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.The processes of the proton transfer between the ketone tautomer and the enol tautomer of 2-pyfimldinones were investigated by using density functional theory at B3LYP/6-311G＊＊ level. The two possible reaction pathways： （a）intramolecular proton transfer; （b）water-asslsted 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.

关 键 词：2-嘧啶酮 互变异构 密度泛函理论 活化能 

分 类 号：O641.121[理学—物理化学]