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• W2019485710 abstract "The bonding and geometries of H2Fe(CO)3, H2Fe(CO)3(C2H4), and HFe(CO)3(C2H5), which are species relevant to iron carbonyl-catalyzed olefin hydrogenation, are analyzed using density functional theory (DFT). These calculations indicate that H2Fe(CO)3 and H2Fe(CO)3(C2H4) are respectively triplet and singlet dihydrogen complexes with H2Fe(CO)3(C2H4) lower in energy than HFe(CO)3(C2H5) by a modest amount (10.2 kcal/mol with BP86/LACV3P**). Further, it is likely that when H2Fe(CO)3(C2H4) forms, it can rearrange to form the HFe(CO)3(C2H5) complex. The reductive elimination of C2H6 from HFe(CO)3(C2H5) is exothermic, whether it is accompanied by or precedes ethylene addition." @default.
• W2019485710 created "2016-06-24" @default.
• W2019485710 creator A5026408561 @default.
• W2019485710 creator A5040436075 @default.
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• W2019485710 date "2005-08-25" @default.
• W2019485710 modified "2023-09-23" @default.
• W2019485710 title "Density Functional Study of Fe(CO)₃ and Fe(CO)₃(L) with H₂ and C₂H₄, where L = H₂ or C₂H₄: Reactions Relevant to Olefin Hydrogenation" @default.
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• W2019485710 doi "https://doi.org/10.1021/om0499411" @default.
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