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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...

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書誌詳細
出版年:Molecules
主要な著者: Nifant’ev, Ilya, Vinogradov, Alexander, Vinogradov, Alexey, Karchevsky, Stanislav, Ivchenko, Pavel
フォーマット: Artigo
言語:Inglês
出版事項: MDPI 2019
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC6803839/
https://ncbi.nlm.nih.gov/pubmed/31581621
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/molecules24193565
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