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Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation

Brookes, Nigel J; Ariafard, Alireza; Stranger, Robert; Yates, Brian F


The reaction of CO 2, OCS, and PhNCO with an iridium-supported Fischer alkoxycarbene has been investigated with density functional theory. We have confirmed the mechanism for the important CO 2 reaction and successfully rationalized the selective cleavage of the CS and CN bonds in OCS and PhNCO. Armed with this information we have used our model to predict that the same iridium system will preferentially cleave the CS bond in methyl thiocyanate (MeNCS) rather than the CN bond. The formation of...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of the American Chemical Society
DOI: 10.1021/ja809320x


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