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• W2321848016 abstract "Density functional theory (DFT) methods, with three different gradient-corrected functionals (BP86, BLYP, and B3LYP), have been used to calculate molecular geometries and energies along the pathway for oxidative addition of H2 to Fe(CO)4 leading to H2Fe(CO)4. The geometry of H2Fe(CO)4, optimized using each of the different functionals, is in good agreement with experimental results. The enthalpies for reductive elimination of H2 from H2Fe(CO)4, referenced to both the first excited singlet and the triplet ground state of Fe(CO)4, have been calculated using the BP86, BLYP, and B3LYP functionals and are compared to the experimental result of 21 ± 2 kcal mol-1. The mechanism for the oxidative addition of H2 to Fe(CO)4 is discussed and compared with experimental observations. The geometry of a dihydrogen intermediate, (η2-H2)Fe(CO)4, and the transition state between (η2-H2)Fe(CO)4 and H2Fe(CO)4, along the reaction path, has also been optimized." @default.
• W2321848016 created "2016-06-24" @default.
• W2321848016 creator A5040436075 @default.
• W2321848016 creator A5068081035 @default.
• W2321848016 date "1997-03-01" @default.
• W2321848016 modified "2023-09-29" @default.
• W2321848016 title "A Theoretical Study of the Reaction H₂ + Fe(CO)₄ ⇌ H₂Fe(CO)₄" @default.
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• W2321848016 doi "https://doi.org/10.1021/jp964090z" @default.
• W2321848016 hasPublicationYear "1997" @default.
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