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2,6-硫代黄嘌呤质子互变异构反应机理的理论研究
引用本文:于海艳,吕荣冠.2,6-硫代黄嘌呤质子互变异构反应机理的理论研究[J].分子科学学报,2009,25(6).
作者姓名:于海艳  吕荣冠
作者单位:盐城师范学院化学化工学院,江苏,盐城,224051
基金项目:江苏盐城师范学院自然科学基金资助项目 
摘    要:在密度泛函B3LYP/6-311G~(**)理论水平上,对气相和水相中2,6-硫代黄嘌呤各烯醇式与酮式水助质子互变异构体及其过渡态进行几何构型全自由度优化,获得它们在气相和水相中的几何结构和电子结构,PCM反应场溶剂模型用于水相计算.结果显示在气相和水相中,水参与反应降低了互变异构质子迁移的反应活化能,对互变异构质子迁移的反应起到催化作用,但是没有改变各异构体的稳定性顺序,其顺序为W1>W3>W2.进一步研究了2,6-硫代黄嘌呤各烯醇式与酮式水助质子互变异构的反应机理,提出了2,6-硫代黄嘌呤各烯醇式与酮式互变异构质子迁移的反应为平面六元环的过渡态结构.探讨了溶剂化效应对互变异构体的几何结构、能量、电荷分布以及互变异构反应活化能的影响等.

关 键 词:反应机理  6-硫代黄嘌呤  过渡态  水助质子转移  密度泛函

Theoretical study on water-assisted transfer reaction mechanism of 2,6-dithioxanthine tautomer
YU Hai-yan,LV Rong-guan.Theoretical study on water-assisted transfer reaction mechanism of 2,6-dithioxanthine tautomer[J].Journal of Molecular Science,2009,25(6).
Authors:YU Hai-yan  LV Rong-guan
Institution:YU Hai-yan,LV Rong-guan(School of Chemistry and Chemical Engineering,Yancheng Normal College,Yancheng,224051,China)
Abstract:Molecular structures of water-assisted transfer of 2,6-dithioxanthine tautomers were fully optimited by the B3LYP method using the 6-311G** basis set,in both the gaseous and aqueous phases.The PCM solvate theory model was employed for aqueous solution calculations.The geometrical and electronic structure of the tautomers of water-assisted transfer of 2,6-dithioxanthine and their transition states were obtained.The results indicated that stability of the studied molecular is in the sequence of W1>W3>W2 for b...
Keywords:2  reaction mechanism  2  6-dithioxanthine  transition states  DFT  water-assisted transfer
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