Cleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation
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]
|Collections||ANU Research Publications|
|Source:||Journal of the American Chemical Society|
|01_Brookes_Cleavage_of_Carbon_Dioxide_by_2009.pdf||1.79 MB||Adobe PDF||Request a copy|
Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.