| 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 |
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| 引用本文： | 王华静,周子彦,于先进.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[J].东北师大学报(自然科学版),2011,43(3):93-96. |
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| 作者姓名： | 王华静 周子彦 于先进 |
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| 作者单位： | 山东理工大学化学工程学院,山东淄博,255049 |
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| 基金项目： | 山东省自然科学基金资助项目(ZR2009BL024) |
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| 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武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:所有醇武结构的异构体都比酮式结构的能量低；在室...
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| 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 |
A theoretical study of ground state proton transfer rotamerim in 2-((2-hydroxy-styryl)yl)-4,6-dimethyl-1,3,5-triazine |
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| WANG Hua-jing,ZHOU Zi-yan,YU Xian-jin.A theoretical study of ground state proton transfer rotamerim in 2-((2-hydroxy-styryl)yl)-4,6-dimethyl-1,3,5-triazine[J].Journal of Northeast Normal University (Natural Science Edition),2011,43(3):93-96. |
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| Authors: | WANG Hua-jing ZHOU Zi-yan YU Xian-jin |
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| Institution: | WANG Hua-jing,ZHOU Zi-yan,YU Xian-jin(College of Chemical Engineering,Shandong University of Technology,Zibo 255049,China) |
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| Abstract: | 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 ... |
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| Keywords: | 2-((2-hydroxy-styryl)yl)-4 6-dimethyl-1 3 5-triazine proton transfer density functional theory quantum chemistry calculation |
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