Abstract
The hydrolysis of ethyl benzoate in acidic condition was theoretically studied for models with two (2W) or three water (3WA) molecules at the B3LYP/6-311++G(d,p) levels of theory. Activation free energy of solvation in aqueous solution (ΔG‡cal) was calculated using the QM/MC/FEP method. The value of the 2W model in aqueous solution was calculated to be smaller by more than 5.0kcalmol−1 than the observed value (26.0kcalmol−1 at 298K). The position of the third water molecule in the 3WA model plays an essential role in producing the ΔG‡cal value (26.4kcalmol−1) consistent with the experimental value.
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