Density Functional Theory Study of the Regioselectivity in Copolymerization of <i>bis</i>-Styrenic Molecules with Propylene Using Zirconocene Catalyst

Density Functional Theory Study of the Regioselectivity in Copolymerization of <i>bis</i>-Styrenic Molecules with Propylene Using Zirconocene Catalyst

Density functional theory (DFT) was used to study the regioselectivity of the copolymerization of propylene and the <i>bis</i>-styrenic molecules (DVB and BVPE) using a zirconocene catalyst. This study reveals the following: when hydrogen is introduced to reactivate the catalyst on the v...

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Bibliographic Details
Main Authors: Shu-Yuan Yu, Xiaoxia Peng, Fuping Wang, Jian Cao, Fei Wang, Cheng-Gen Zhang
Format: Article
Language:English
Published: MDPI AG 2022-09-01
Series:Catalysts
Subjects:
copolymerization
regioselectivity
chain transfer mechanism
zirconocene catalysts
DFT calculations
Online Access:https://www.mdpi.com/2073-4344/12/9/1039

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