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Carbonylation of alkyl halides with [Fe(CO)3(NO)]-: in silico identification of a common intermediate.
- Source :
-
Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2013 Jun 07; Vol. 42 (21), pp. 7519-25. - Publication Year :
- 2013
-
Abstract
- The mechanism of carbonylation of alkyl halides using [Fe(CO)3(NO)](-) has been studied using density functional theory (DFT). Our results suggest an SN2 mechanism for the alkylation event followed by a well-defined oxidative addition and alkyl migration. An experimentally elusive common intermediate [Fe(CO)2NO(Ac)] has been identified in two isomers and reacted in silico with a number of ligands (CO, PH3 and PPh3) to give the corresponding iron acyl complexes. Pathways between the two isomers, including direct involvement of a solvent molecule (THF) or iodide, have been elucidated.
Details
- Language :
- English
- ISSN :
- 1477-9234
- Volume :
- 42
- Issue :
- 21
- Database :
- MEDLINE
- Journal :
- Dalton transactions (Cambridge, England : 2003)
- Publication Type :
- Academic Journal
- Accession number :
- 23589083
- Full Text :
- https://doi.org/10.1039/c3dt50344e