Density functional study of Fe(CO) 3 and Fe(CO) 3(L) with H 2 and C 2H 4, where L = H 2 or C 2H 4: Reactions relevant to olefin hydrogenation

Leslie C. Kismartoni, Eric Weitz*, David L. Cedeño

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

23 Scopus citations


The bonding and geometries of H 2Fe(CO) 3, H 2Fe(CO) 3(C 2H 4), and HFe(CO) 3(C 2H 5), which are species relevant to iron carbonyl-catalyzed olefin hydrogenation, are analyzed using density functional theory (DFT). These calculations indicate that H 2Fe(CO) 3 and H 2Fe(CO) 3(C 2H 4) are respectively triplet and singlet dihydrogen complexes with H 2Fe(CO) 3(C 2H 4) lower in energy than HFe(CO) 3(C 2H 5) by a modest amount (10.2 kcal/mol with BP86/LACV3P**). Further, it is likely that when H 2Fe(CO) 3(C 2H 4) forms, it can rearrange to form the HFe(CO) 3(C 2H 5) complex. The reductive elimination of C 2H 6 from HFe(CO) 3(C 2H 5) is exothermic, whether it is accompanied by or precedes ethylene addition.

Original languageEnglish (US)
Pages (from-to)4714-4720
Number of pages7
Issue number20
StatePublished - Sep 26 2005

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Organic Chemistry
  • Inorganic Chemistry

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