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Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation
journal contribution
posted on 2023-05-17, 02:06 authored by Brookes, NJ, Alireza AriafardAlireza Ariafard, Stranger, R, Brian YatesBrian YatesThe 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 the iridiumsupported carbene itself has also been investigated and a fascinating autocatalytic mechanism has been discovered which nicely fits the observed experimental behavior. © 2009 American Chemical Society.
Funding
Australian Research Council
History
Publication title
Journal of the American Chemical SocietyVolume
131Issue
16Pagination
5800-5808ISSN
0002-7863Department/School
School of Natural SciencesPublisher
Amer Chemical SocPlace of publication
1155 16Th St, Nw, Washington, USA, Dc, 20036Repository Status
- Restricted