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首页> 外文期刊>Dalton transactions: An international journal of inorganic chemistry >Carbonylation of alkyl halides with Fe(CO)3(NO)-: In silico identification of a common intermediate
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Carbonylation of alkyl halides with Fe(CO)3(NO)-: In silico identification of a common intermediate

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摘要

The mechanism of carbonylation of alkyl halides using Fe(CO) _3(NO)- has been studied using density functional theory (DFT). Our results suggest an S_N2 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, PH_3 and PPh_3) 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.

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