Quantum mechanical study of water-assisted effect of intramolecular proton transfer process in silarhodanine

The global isomeric structure in the gas phase and with water-assisted in solution is predicated at B3LYP/6- 31++G** // B3LYP/6-31G* levels of theory. The free energies, enthalpies of solvation and equilibrium constants are calculated at the same level of theory. Eight local minima structures (S1-S8) and nine hydrated structures (S1.H2O-S8.H2O) are extracted for silarhodanine molecule. The hydration processes are lowered the stabilization energy. S5 and S5.H2O are the global minimum in the gas phase and in water respectively. The calculations predict an important catalytic effect since the activation barrier has been decreased to 21.19 kcal/mol of hydration of S1 molecule

Author(s): Abdulhakim A. Ahmed and Najwa F. Hassan

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