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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 Yates
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 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 Society

Volume

131

Issue

16

Pagination

5800-5808

ISSN

0002-7863

Department/School

School of Natural Sciences

Publisher

Amer Chemical Soc

Place of publication

1155 16Th St, Nw, Washington, USA, Dc, 20036

Repository Status

  • Restricted

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Expanding knowledge in the chemical sciences

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