2-氨基-2-咪唑啉异构化和质子迁移溶剂效应的密度泛函计算和Monte Carlo模拟  

Density Functional Calculation and Monte Carlo Simulation of Solvating Effect of Tautomerism and Proton Transfer of 2-Amino-2-imidazoline

作　　者：薛英[1] 张慧[1] 谢代前[1,2] 鄢国森[1] 

机构地区：[1]四川大学化学学院,教育部绿色化学和技术重点实验室 [2]南京大学化学系,理论与计算化学研究所,南京210093

出　　处：《高等学校化学学报》2005年第5期907-911,F008,共6页Chemical Journal of Chinese Universities

基　　金：国家自然科学基金(批准号:20473055);教育部高等学校青年教师奖资助.

摘　　要：采用密度泛函理论和MonteCarlo模拟方法研究了2-氨基-2-咪唑啉在气相和水中的异构现象和质子迁移反应.考虑了直接迁移和水助催化迁移等两种质子迁移途径.气相中稳定点的几何结构和热力学性质是在B3LYP/6-311+G**理论水平上计算得到的.溶剂效应的研究结果表明,水作为溶剂可降低直接迁移途径的速率,有利于水助催化反应途径的进行.The density functional theory and Monte Carlo simulation were used to study the tautomerism and proton transfer of 2-amino-2-imidazoline in the gas phase and in water. Two reaction pathways, the direct and water-assisted transfers, were considered. The optimized geometrical structures and thermodynamic properties of stationary points for the reaction system in the gas phase were calculated at B3LYP/6-311+G^(**) level of the theory. The study of solvating effect of water on the proton transfer of 2-amino-2-imidazoline indicates that water as the solvent is favorable for the water-assisted process and slows the rate of the direct transfer pathway.

关 键 词：2-氨基-2-咪唑啉 质子迁移 溶剂效应 Monte CARLO模拟 

分 类 号：O641[理学—物理化学]