Testing DFT ability to predict the stereoselectivity of group 4 metallocenes in propylene polymerization
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 p...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Iran Polymer and Petrochemical Institute
2014-12-01
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| Series: | Polyolefins Journal |
| Subjects: | |
| Online Access: | http://poj.ippi.ac.ir/article_1100_40eef26b9f33f19d56fa257328847f79.pdf |