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本文采用ASED-MO理论对丙烯聚合的 Ziegler-Natta 催化过程的机理进行了理论研究。按照Cossee机理进行计算,得到了和实验事实基本一致的结果。认为该机理基本上是合理的,并对其中的关键步骤进行了理论解释,而对其中一些尚有争论的问题,如催化中心的稳定构型、丙烯分子和活性中心之间的配位作用、链增长过程和催化循环等问题提出了自己的见解。
In this paper, ASED-MO theory was used to study the mechanism of Ziegler-Natta catalytic process of propylene polymerization. According to the Cossee mechanism, the results are basically the same as the experimental ones. This mechanism is basically justified, and the key steps are explained theoretically. Some controversial issues such as the stable configuration of the catalytic center, coordination between propylene molecules and active centers, Chain growth process and catalytic recycling and other issues put forward their own views.