Regiochemistry of propene insertion with group 4 polymerization catalysts from a theoretical perspective |
| |
Authors: | Andrea Correa Luigi Cavallo |
| |
Affiliation: | a Dipartimento di Chimica, Università di Salerno - Via Ponte don Melillo, I-84084 Fisciano (SA), Italy b Dipartimento di Chimica, Università di Napoli - Via Cintia, I-80100 Napoli, Italy |
| |
Abstract: | The regiochemistry of monomer insertion in propene polymerization promoted by group 4 metal catalysts has been investigated by using DFT methods. We calculated primary and secondary propene insertion on metallocenes, constrained geometry catalysts and post-metallocene systems analyzing the effects of ligand framework, growing chain and metal. Our study supports the concept that for metallocene-based catalysts the regiochemistry of propene is mainly originated by steric effects. Instead, for octahedral systems a delicate balance between steric and electronic effects is found. This allows to play with the electronic properties of the ligand framework to tune finely the regiochemistry of polymerization. |
| |
Keywords: | Propene polymerization Regiochemistry DFT calculations |
本文献已被 ScienceDirect 等数据库收录! |
|