摘要
本文考虑了溶质-溶剂间的造腔、静电、非静电及排斥相互作用的贡献,根据过渡状态理论导出了计算反应速率常数的理论公式,并以MeI在七种非水溶剂中的亲核取代反应为例进行了理论计算,得到了与实验值相吻合的理论结果。并对计算结果及各相互作用的贡献做了简要讨论。
Taking account of the contributions from cavity formation, electrostatic interaction, nonelectrostatic interaction and repulsive interaction between the solute and the solvent particles, we derived a medium effect formula predicting the kinetic rate constant in liquids in the light of transition state theory in this paper. Taking the nucleophilic displacement reactions of MeI in seven nonaqeous solvents as the examples, We calculated the values of ln k_s and compared with those from literatures. A discussion about the results and the contributions from each interactions are given at the end brefly.
