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Tools for Prescreening the Most Active Sites on Ir and Rh Clusters toward C–H Bond Cleavage of Ethane: NBO Charges and Wiberg Bond Indexes

[Image: see text] B3LYP calculations were carried out to study the insertion of iridium (Ir) and rhodium (Rh) clusters into a C–H bond of ethane, which is often the rate-limiting step of the catalytic cycle of oxidative dehydrogenation of ethane. Our previous research on Ir catalysis correlates the...

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Detalles Bibliográficos
Autores principales:	Ge, Yingbin, Le, Anna, Marquino, Gregory J., Nguyen, Phuc Q., Trujillo, Kollin, Schimelfenig, Morgan, Noble, Ashley
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2019
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6854828/ https://www.ncbi.nlm.nih.gov/pubmed/31737843 http://dx.doi.org/10.1021/acsomega.9b02813

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