Carbonylation of alkyl halides with [Fe(CO)3(NO)]: In silico identification of a common intermediate

Johannes E.M.N. Klein, Burkhard Miehlich, Johannes Kästner, Bernd Plietker

Research output: Contribution to journalArticlepeer-review

11 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)7519-7525
Number of pages7
JournalJournal of the Chemical Society. Dalton Transactions
Issue number21
StatePublished - Apr 15 2013
Externally publishedYes


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