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Ethene Epoxidation Selectivity Inhibited by Twisted Oxametallacycle: A DFT Study on Ag Surface-Oxide.

Competitive ethene oxidation pathways are presented for a p(4 x 4) surface-oxide phase on Ag(111) obtained from density functional theory (DFT) calculations. Both parallel routes are found to proceed from a common oxametallacycle intermediate (OMME) in agreement with previous mechanistic studies on...

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Published in:Journal of the American Chemical Society Vol. 127; no. 49; pp. 17207 - 17216
Main Authors: Bocquet, Marie-Laure, Loffreda, David
Format: Article
Published: American Chemical Society 12/14/2005
Subjects:
Alkenes
Oxidation
Density functionals
Intermediates (Chemistry)
Acetaldehyde
Epoxy compounds
Online Access:View this record in EBSCOhost