摘要
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.
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.
出处
《华中师范大学学报（自然科学版）》
CAS
CSCD
北大核心
2004年第2期207-209,共3页
Journal of Central China Normal University：Natural Sciences
基金
教育部高校青年骨干教师资助项目(GG-150-10511-1003).
关键词
磷酸二酯
从头算
溶剂化
phosphodiester
ab initio
solvation
