【摘要】 从溶质-溶剂间的造腔、静电、非静电、排斥及氢键等相互作用出发,本文根据过渡状态理论计算了乙酸乙酯皂化反应在一系列浓度的H₂O-NaCl、H₂O-KCl、H₂O-BaCl₂、H₂O-SrCl₂ 水-盐二元体系中和氯代叔丁烷溶剂解反应在一定组成的H₂O-DMSO-MX、H₂O-Me₂CO-MX、H₂O-MeOH-MX、H₂O-EtOH-MX（MX=NaCl,NaNO₃,LiClO₄）水-有机溶剂-盐三元体系中的动力学速率常数,大多数溶剂体系的计算结果与文献值颇相符.还讨论了理论公式、计算结果及各相互作用项的贡献.更多还原

【Abstract】 Considering the contributions from the cavity formation, non-electrostatic (induction and dispersion), electrostatic (i.e. ion-ion, ion-dipole, dipole-dipole) , repulsion (hard-sphere and electrostatic) and the hydrogen bond interactions between the solute and the solvent particles, this paper is a prediction of the rate constants for alkaline hydrolysis reaction of ethyl-acetate in a series of H2O-NaCl, H2O-KCl, H2O-BaCl2, H2O-SrCl2 systems, and for solvolysis reaction of t-BuCl in some compositions of H2O-DMSO-MX, H2O-Me2CO-MX, H2O-MeOH-MX, H2O-EtOH-MX systems (where MX = NaCl, NaNO3, LiClO4). For most of the systems, the calculated results are in good agreement with those from literatures. A discussion on the formula used, the results obtained and the contributions from each interactions is given at the end briefly.更多还原