Abstract The selectivity and yield of organic synthesis are usually influenced by many factors 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 timeconsuming. 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 estimating 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 synthesis route.
