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

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dc.contributor.authorBrookes, Nigel J
dc.contributor.authorAriafard, Alireza
dc.contributor.authorStranger, Robert
dc.contributor.authorYates, Brian F
dc.date.accessioned2015-12-10T22:35:01Z
dc.date.issued2009
dc.date.updated2016-02-24T10:42:40Z
dc.description.abstractThe 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.
dc.identifier.issn0002-7863
dc.identifier.urihttp://hdl.handle.net/1885/56106
dc.publisherAmerican Chemical Society
dc.sourceJournal of the American Chemical Society
dc.subjectKeywords: Autocatalytic; Carbenes; Fischer carbenes; Carbon dioxide; Iridium; Density functional theory; carbenoid; carbon dioxide; iridium; thiocyanic acid derivative; article; catalysis; chemical bond; chemical reaction; density functional theory; prediction
dc.titleCleavage of Carbon Dioxide by an Iridium-Supported Fischer Carbene. A DFT Investigation
dc.typeJournal article
local.bibliographicCitation.issue16
local.bibliographicCitation.lastpage5808
local.bibliographicCitation.startpage5800
local.contributor.affiliationBrookes, Nigel J, University of Tasmania
local.contributor.affiliationAriafard, Alireza, Islamic Azad University
local.contributor.affiliationStranger, Robert, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationYates, Brian F, University of Tasmania
local.contributor.authoruidStranger, Robert, u8708796
local.description.embargo2037-12-31
local.description.notesImported from ARIES
local.identifier.absfor030701 - Quantum Chemistry
local.identifier.ariespublicationu4217927xPUB351
local.identifier.citationvolume131
local.identifier.doi10.1021/ja809320x
local.identifier.scopusID2-s2.0-69949134480
local.identifier.thomsonID000265460200028
local.type.statusPublished Version

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