期刊
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
卷 131, 期 16, 页码 5800-5808出版社
AMER CHEMICAL SOC
DOI: 10.1021/ja809320x
关键词
-
资金
- Australian Research Council (ARC)
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 iridium-supported carbene itself has also been investigated and a fascinating autocatalytic mechanism has been discovered which nicely fits the observed experimental behavior.
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