Assigning 1H chemical shifts in paramagnetic mono- and bimetallic surface sites using DFT: a case study on the Union Carbide polymerization catalyst

The Union Carbide (UC) ethylene polymerization catalyst, based on silica-supported chromocene, is one of the first industrial catalysts prepared by surface organometallic chemistry, though the structure of the surface sites remains elusive. Recently, our group reported that monomeric and dimeric Cr(...

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Veröffentlicht in:	Chemical science (Cambridge) 2023-03, Vol.14 (9), p.2361-2368
Hauptverfasser:	Nobile, Anna Giorgia, Trummer, David, Berkson, Zachariah J, Wörle, Michael, Copéret, Christophe, Pierre-Adrien Payard
Format:	Artikel
Sprache:	eng
Schlagworte:	Antiferromagnetism Bimetals Carbides Catalysts Chemistry Cost analysis Dimers Hydrides NMR Nuclear magnetic resonance Organometallic compounds Polymerization
Online-Zugang:	Volltext
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