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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...
| Autores principales: | , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
MDPI
2019
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| Materias: | |
| 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 |