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DFT Studies on the carboxylation of the C-H bond of heteroarenes by copper(I) complexes

Ariafard, Alireza; Zarkoob, Fatemeh; Batebi, Hossein; Stranger, Robert; Yates, Brian F


In this study, we have used density functional theory to identify a new mechanism for the formation of carboxylate compounds from heteroarenes, such as benzoxazole, in the presence of copper catalysts. This new mechanism involves the formation of a carbene intermediate that is indirectly stabilized by the electron-releasing copper. This intermediate carbene can isomerize to the experimentally observed resting state of the catalytic cycle, but it is the intermediate carbene itself that has the...[Show more]

CollectionsANU Research Publications
Date published: 2011
Type: Journal article
Source: Organometallics
DOI: 10.1021/om200744a


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