【Abstract】 First-principles electronic structure calculations were performed in this study to examine the reaction pathway and corresponding activation free energy for alkaline hydrolysis of trimethylene phosphate. Five self-consistent reaction field(SCRF) methods were used to evaluate the activation free energy and the calculated results were compared with available experimental data. It demonstrated that the results calculated by using a recently developed SCRF method, known as the surface and volume polarization for electrostatics (SVPE) or fully polarizable continuum model (FPCM), was in excellent agreement with available experimentally estimated activation free energy. The SCRF methods using a certain charge renormalization scheme or neglecting the effect of volume polarization overestimated the activation free energy and the relative values of the calculated activation free energy were all significantly different from the SVPE results and available experimental data.更多还原