Thermodynamic, kinetic and structural investigation of the catalytic role of some protic solvents on the proton transfer reaction in hydantoin: Density functional theory study

摘要

Thermodynamic, kinetic, and structural parameters were investigated to study the catalytic role of using protic solvents on the activation barrier of the intermolecular proton transfer reaction of the hydantoin molecule. DFT at B3LYP/6-311++G(d,p) level was performed to optimize all proposed species. Results revealed that the activation barrier of the catalyzed reactions was 53-67% reduced compared to isolated one. The highest reduction was found when two molecules of solvents were incorporated. The rate constants of the catalyzed reactions are similar to 10(23)-10(27) faster than the isolated one.