کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
1328205 | 977549 | 2007 | 9 صفحه PDF | دانلود رایگان |
![عکس صفحه اول مقاله: Regiochemistry of propene insertion with group 4 polymerization catalysts from a theoretical perspective Regiochemistry of propene insertion with group 4 polymerization catalysts from a theoretical perspective](/preview/png/1328205.png)
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.
Steric and electronic effects in the regiochemistry of monomer insertion in propene polymerization promoted by various metallocene, CGC and octahedral group 4 metal catalysts has been investigated by using DFT methods.Figure optionsDownload as PowerPoint slide
Journal: Journal of Organometallic Chemistry - Volume 692, Issue 21, 1 October 2007, Pages 4519–4527