With the collaboration of Iran Polymer Society
Computational chemistry & molecular modeling
Testing DFT ability to predict the stereoselectivity of group 4 metallocenes in propylene polymerization

Naeimeh bahri-Laleh; Laura Falivene; Luigi Cavallo

Volume 1, Issue 2 , December 2014, , Pages 139-146

https://doi.org/10.22063/poj.2014.1100

Abstract
  In this study we have tested the ability of a standard DFT computational protocol to reproduce the experimentally obtained stereoselectivity of 26 different C2-symmetric zirconocene catalysts active in propylene polymerization. The catalysts were chosen for their relevance in metallocene catalyzed ...  Read More