3,3-二甲基-2-丁醇分子内脱水反应的理论分析

Theoretical analysis about the elimination reaction of 3,3-di methyl-2-butanol

采用PM3算法对3,3-二甲基-2-丁醇的分子内脱水反应进行量子化学计算,从体系能量和自由价等角度进行分析,研究其分子内脱水反应的主要产物及其副产物产生的原因。结果验证了3,3-二甲基-2-丁醇分子内脱水反应时发生了重排反应,得到的主要产物是2,3-二甲基-2-丁烯。

In the paper, the 3,3-di methyl-2-butanol has been studied by quantum chemistry PM3 calculations. The reasons of main products and their by-products when it takes place the elimination reaction in the molecule were studied through analyzing the energy of the system and the rest bond order and so on. It＇s was found that the rearrangement reaction happened when the 3,3-dimethyl-2-butanol took rearrangement reaction, and the main prodnct 2, 3-dimethyl-2-butene was got.