Zirconocene-Catalyzed Dimerization of α-Olefins: DFT Modeling of the Zr-Al Binuclear Reaction Mechanism

Zirconocene-mediated selective dimerization of α-olefins usually occurs when precatalyst (η(5)-C(5)H(5))(2)ZrCl(2) is activated by minimal excess of methylalumoxane (MAO). In this paper, we present the results of density functional theory (DFT) simulation of the initiation, propagation, and terminat...

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Detalles Bibliográficos
Autores principales: Nifant’ev, Ilya, Vinogradov, Alexander, Vinogradov, Alexey, Karchevsky, Stanislav, Ivchenko, Pavel
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6803839/
https://www.ncbi.nlm.nih.gov/pubmed/31581621
http://dx.doi.org/10.3390/molecules24193565

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6803839/
https://www.ncbi.nlm.nih.gov/pubmed/31581621
http://dx.doi.org/10.3390/molecules24193565

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