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Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation
Citation
Brookes, NJ and Ariafard, A and Stranger, R and Yates, BF, Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation, Journal of the American Chemical Society, 131, (16) pp. 5800-5808. ISSN 0002-7863 (2009) [Refereed Article]
Abstract
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.
Item Details
| Item Type: | Refereed Article |
|---|---|
| Research Division: | Chemical Sciences |
| Research Group: | Inorganic Chemistry |
| Research Field: | Transition Metal Chemistry |
| Objective Division: | Expanding Knowledge |
| Objective Group: | Expanding Knowledge |
| Objective Field: | Expanding Knowledge in the Chemical Sciences |
| Author: | Brookes, NJ (Dr Nigel Brookes) |
| Author: | Ariafard, A (Associate Professor Alireza Ariafard) |
| Author: | Yates, BF (Professor Brian Yates) |
| ID Code: | 62469 |
| Year Published: | 2009 |
| Funding Support: | Australian Research Council (DP0986529) |
| Web of Science® Times Cited: | 33 |
| Deposited By: | Chemistry |
| Deposited On: | 2010-03-12 |
| Last Modified: | 2010-04-12 |
| Downloads: | 0 |
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