分子模拟法研究亲核试剂在异丁烯正离子聚合反应中的作用机理

A study of reaction mechanism of the nucleophilic reagent in the cationic polymerization of isobutene with molecular simulation

采用Chem3D中捆绑的MM 2、MOPAC模拟不同体系的异丁烯引发反应及与亲核试剂作用所生成的分子结构 ,进行初步优化后使用Gaussian 98revisionA .9程序包对其可能的分子结构进行计算 ,根据电荷分布、键长等计算结果研究亲核试剂—六氢吡啶在异丁烯 /苯甲酰氯 /四氯化钛正离子聚合反应中的作用机理。

Molecular structures of cationic polymerization of isobutene initiated by different initiation systems in the presence of nucleophilic reagent were simulated using MM2 and MOPAC methods of Chem3D.The possible molecular structures were calculated by Gaussian 98 revision A.9 packaged program.And the reaction mechanism of cationic polymerization of isobutene/benzoyl chloride/tetratitanium chloride in the presence of nucleophilic reagent-piperidine were speculated according to the results of charge distribution and bond length.