化学反应动力学在有机合成条件优化中的应用

Application of Chemical Reaction Kinetics in Route Optimization of Organic Synthesis

影响有机合成选择性和收率的因素主要包括反应机理、反应温度、立体效应、副反应等。由于缺乏相关数据和方法,一般很难对反应的影响因素（如溶剂和反应温度）进行理论预测,这使得合成路线的优化非常繁琐耗时。本论文基于反应的可能机理,在估算活化能的基础上,利用物理化学原理对温度的影响进行了讨论。结果表明,运用物理化学原理进行简单分析即可对有机合成路线的优化提供有益的理论指导。

The selectivity and yield of organic synthesis are usually influenced by many fac- tors including reaction mechanism, temperature, steric effect, side reactions, etc. Due to the lack of data and methods, it is difficult to predict the influential factors for the organic synthesis. The optimization of synthetic route usually can only be experimentally performed, which is very much complicated and time-consuming. In this paper, a theoretical discussion based on the effect of temperature and solvent on the reaction rate was made by analyzing the reaction mechanism and estimating activation energy of the elementary reactions. It was found that by approximate esti- mating activation energy from the dissociation energy of chemical bonds and analyzing the change of rate on temperature, useful information could be obtained to guide the optimization of the syn- thesis route.