| 2-(2-羟基苯亚甲基胺)-4,6-二羟基-嘧啶的质子转移异构化反应 |
| |
| 引用本文： | 周子彦,刘敏,苏忠民,谢玉忠,丁慎德,王华静.2-(2-羟基苯亚甲基胺)-4,6-二羟基-嘧啶的质子转移异构化反应[J].物理化学学报,2011,27(9):2035-2042. |
| |
| 作者姓名： | 周子彦 刘敏 苏忠民 谢玉忠 丁慎德 王华静 |
| |
| 作者单位： | 1. College of Chemical Engineering, Shandong University of Technology, Zibo 255049, Shandong Province, P. R. China;
2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
3. Department of Chemistry, College of Science, Yanbian University, Yanji 133002, Jilin Province, P. R. China |
| |
| 基金项目： | 国家自然科学基金，山东省自然科学基金 |
| |
| 摘 要： | 为了探索2-(2-羟基苯亚甲基胺)-4,6-二羟基-嘧啶(M1)分子醇式和酮式结构互变异构化的反应机理,利用密度泛函理论(DFT)方法,在B3LYP/6-311+G(d,p)基组水平上,对M1化合物异构化反应的势能面进行了研究,在探讨各种可能的反应途径中,发现单体至少有8种异构体和10种过渡态.结果表明:2-(2-羟基苯亚甲基胺)-6-羟基-4(3H)嘧啶酮(M6)不论是单体、与水形成的配合物,还是二聚体,比其相对应的异构体能量低,表明在通常情况下是以M6形式稳定存在的;在考察的可能反应途径中,直接进行的分子内质子转移过程需要的活化自由能为143.8 kJ· mol-1,水助催化时,反应的活化自由能为38.9 kJ· mol-1,二聚体双质子转移的活化自由能为0.6 kJ·mol-1,二聚体双质子转移所需活化自由能最低,在室温下就可以进行,由此可见氢键在降低反应活化能方面起着重要的作用.
|
| 关 键 词： | 2-(2-羟基苯亚甲基胺)-4 6-二羟基-嘧啶 密度泛函理论 互变异构 质子转移 |
| 收稿时间： | 2011-02-28 |
| 修稿时间： | 2011-07-04 |
Proton-Transfer Isomerization Reactions of 2-(2-Hydroxybenzylidenamino)pyrimidine-4,6-diol |
| |
| ZHOU Zi-Yan,LIU Min,SU Zhong-Min,XIE Yu-Zhong,DING Shen-De,WANG Hua-Jing.Proton-Transfer Isomerization Reactions of 2-(2-Hydroxybenzylidenamino)pyrimidine-4,6-diol[J].Acta Physico-Chimica Sinica,2011,27(9):2035-2042. |
| |
| Authors: | ZHOU Zi-Yan LIU Min SU Zhong-Min XIE Yu-Zhong DING Shen-De WANG Hua-Jing |
| |
| Institution: | 1. College of Chemical Engineering, Shandong University of Technology, Zibo 255049, Shandong Province, P. R. China;
2. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun 130024, P. R. China;
3. Department of Chemistry, College of Science, Yanbian University, Yanji 133002, Jilin Province, P. R. China |
| |
| Abstract: | To determine the tautomerism mechanism between the enol form and the keto form of 2-(2-hydroxybenzylidenamino)pyrimidine-4,6-diol(M1) the potential energy surface of the isomerization was studied using density functional theory(DFT) calculations at the B3LYP/6-311+G(d,p) level.We found that there were at least 8 isomers and 10 transition states in the possible reaction pathways.All the possible processes of the reaction were studied.The results showed that the energy of 6-hydroxy-2-(2-hydroxybenzylideneamin... |
| |
| Keywords: | 2-(2-Hydroxybenzylidenamino)pyrimidine)-4 6-diol Density functional theory Tautomerism Proton transfer |
| 本文献已被 CNKI 万方数据 等数据库收录！ |
| 点击此处可从《物理化学学报》浏览原始摘要信息 |
| 点击此处可从《物理化学学报》下载免费的PDF全文 |
|
