Abstract
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•DFT at B3LYP/6–311++G(d,p) level of theory was performed to optimize the solvent-hydanotin clusters.•The transition states of the keto ↔ enol tautomerization processes were investigated and discussed.•The highest reduction in the activation energy of the investigated transition states has been obtained for the TS(W/M/E)2.•The rate constants of the solvent-assisted proton transfer processes were calculated.
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 ∼1023–1027 faster than the isolated one.