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

Abstract

Abstract: 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.

Key words: 2-Amino-2-imidazoline, Proton transfer, Effect of solvent, Monte Carlo simulation

CLC Number:

O641

TrendMD:

XUE Ying, ZHANG Hui, XIE Dai-Qian, YAN Guo-Sen . Density Functional Calculation and Monte Carlo Simulation of Solvating Effect of Tautomerism and Proton Transfer of 2-Amino-2-imidazoline[J]. Chem. J. Chinese Universities, 2005, 26(5): 907.

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

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