2-(2-羟基苯乙烯)基-4,6-二甲基均三嗪分子内质子转移的理论研究  

A theoretical study of ground state proton transfer rotamerim in 2-((2-hydroxy-styryl)yl)-4,6-dimethyl-1,3,5-triazine

作　　者：王华静[1] 周子彦[1] 于先进[1] 

机构地区：[1]山东理工大学化学工程学院,山东淄博255049

出　　处：《东北师大学报（自然科学版）》2011年第3期93-96,共4页Journal of Northeast Normal University(Natural Science Edition)

基　　金：山东省自然科学基金资助项目(ZR2009BL024)

摘　　要：利用量子化学的DFT/B3LYP方法,在6-311+G*水平上,研究了2-(2-羟基苯乙烯)基-4,6-二甲基均三嗪分子醇式和酮式结构互变异构化反应.对反应势能面的研究发现,标题化合物至少有8种异构体和8个过渡态,通过振动分析和内禀反应坐标分析对过渡态进行了研究.结果表明:所有醇式结构的异构体都比酮式结构的能量低;在室温下分子内质子转移由醇式向酮式转变难以进行,其转变最小的活化能为267.8kJ/mol.Density functional theory（DFT） of quantum chemistry B3LYP method at the 6-311＋G＊ basis set was used to investigate the enol form and keto form tautomerism reaction of 2-（（2-hydroxy-styryl）yl）-4,6-dimethyl-1,3,5-triazine which was mentioned in title.By the result of investigation of potential energy curves,it was found that there were 8 monomer isomers and 8 transition states.In addition,the transition states had been explored and proved by vibration analysis and intrinsic reaction coordination analysis.The results showed that energy of all the isomers of enol forms are lower than keto forms.The lowest reaction barrier of the proton transfer between the enol and keto form was 267.8 kJ/mol,which showed it was quite difficult to occur in room temperature.

关 键 词：2-(2-羟基苯乙烯)基-4 6-二甲基均三嗪 质子转移 密度泛函理论 量化计算 

分 类 号：O641[理学—物理化学]