DFT and ONIOM Simulation of 1,3-Butadiene Polymerization Catalyzed by Neodymium-Based Ziegler–Natta System

Using modern methods of quantum chemistry, a theoretical substantiation of the high cis-stereospecificity of 1,3-butadiene polymerization catalyzed by the neodymium-based Ziegler–Natta system was carried out. For DFT and ONIOM simulation, the most cis-stereospecific active site of the catalytic syst...

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Detalles Bibliográficos
Autores principales: Masliy, Alexey N., Akhmetov, Ildar G., Kuznetsov, Andrey M., Davletbaeva, Ilsiya M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2023
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10007399/
https://www.ncbi.nlm.nih.gov/pubmed/36904407
http://dx.doi.org/10.3390/polym15051166

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10007399/
https://www.ncbi.nlm.nih.gov/pubmed/36904407
http://dx.doi.org/10.3390/polym15051166

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