Theoretical Study of the Halogen Concentration Effect on the 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System

Theoretical Study of the Halogen Concentration Effect on the 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System

In this work, an attempt is made to theoretically substantiate the experimentally known facts of the influence of halogen concentration on the catalytic properties of the neodymium-based Ziegler–Natta system. Based on the structural and thermochemical data obtained using modern methods of quantum ch...

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Bibliographic Details
Main Authors: Alexey N. Masliy, Ildar G. Akhmetov, Andrey M. Kuznetsov, Ilsiya M. Davletbaeva
Format: Article
Language:English
Published: MDPI AG 2024-10-01
Series:Reactions
Subjects:
DFT
ONIOM
1,3-butadiene polymerization
stereospecificity
<i>cis</i>-1,4-polybutadiene
neodymium-based Ziegler–Natta catalyst
Online Access:https://www.mdpi.com/2624-781X/5/4/37
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