Version 1
: Received: 11 September 2024 / Approved: 11 September 2024 / Online: 11 September 2024 (11:26:04 CEST)
How to cite:
Masliy, A. N.; Akhmetov, I. G.; Kuznetsov, A. M.; Davletbaeva, I. M. Theoretical Study of The Halogen Concentration Effect on The 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System. Preprints2024, 2024090893. https://doi.org/10.20944/preprints202409.0893.v1
Masliy, A. N.; Akhmetov, I. G.; Kuznetsov, A. M.; Davletbaeva, I. M. Theoretical Study of The Halogen Concentration Effect on The 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System. Preprints 2024, 2024090893. https://doi.org/10.20944/preprints202409.0893.v1
Masliy, A. N.; Akhmetov, I. G.; Kuznetsov, A. M.; Davletbaeva, I. M. Theoretical Study of The Halogen Concentration Effect on The 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System. Preprints2024, 2024090893. https://doi.org/10.20944/preprints202409.0893.v1
APA Style
Masliy, A. N., Akhmetov, I. G., Kuznetsov, A. M., & Davletbaeva, I. M. (2024). Theoretical Study of The Halogen Concentration Effect on The 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System. Preprints. https://doi.org/10.20944/preprints202409.0893.v1
Chicago/Turabian Style
Masliy, A. N., Andrey M. Kuznetsov and Ilsiya M. Davletbaeva. 2024 "Theoretical Study of The Halogen Concentration Effect on The 1,3-Butadiene Polymerization Catalyzed by the Neodymium-Based Ziegler–Natta System" Preprints. https://doi.org/10.20944/preprints202409.0893.v1
Abstract
In this work, an attempt is made to the 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 chemistry, the process of the 1,3-butadiene cis-1,4-polymerization under the model active centers of the neodymium Ziegler-Natta catalysts with different content of chloride ions was studied. Results are presented that explain the increase in the cis-stereospecificity and activity of the polymerization system with an increase in the content of the chloride ions in the neodymium catalytic system. There were established the reasons for the decrease in the concentration of active centers relative to the introduced Nd(III) with an excess of chloride ions and the occurrence of the anti-syn isomerization as a source of the formation of the trans-1,4-structures in the cis-1,4-polybutadiene.
Keywords
DFT; ONIOM; 1,3-butadiene polymerization; stereospecificity; cis-1,4-polybutadiene; neodymium based Ziegler–Natta catalyst
Subject
Chemistry and Materials Science, Polymers and Plastics
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
