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

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.

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

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.