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- W2042487064 abstract "The iron ethyl cation, Fe(C5H5)+, and its tautomer, the ethene complex of the iron hydride cation HFe(C2H4)+, have been examined computationally using a hybrid of density functional theory and the Hartree-Fock approach (Becke3LYP). The quintet Fe(C2H5)+(5A′) corresponds to the global minimum of the [Fe,C2,H5]+ potential energy hypersurface. Fe(C2H5)+ can interconvert via β-hydrogen transfer into HFe(C2H4)+ (5A′), which is ca. 13 kcal mol−1 less stable. The transition structure (TS) associated with their mutual interconversion on the quintet surface requires 36 kcal mol−1 relative to Fc(C2H5)+. However, this barrier may be circumvented by a reaction path on the energetically low-lying triplet surface in which the corresponding transition structure for β-H transfer is 8 kcal mol−1 lower in energy than the quintet TS. Thus, the path of minimal energy requirement connects the quintet species Fe(C2H5)+ and HFe(C2H4)+ via the triplet surface such that spin inversion is part of the reaction coordinate. Agostic interaction, which is only possible in the low-spin system, constitutes an essential factor for this unprecedented reaction mechanism. Further support to this interpretation is providedby mass spectrontetric experiments which demonstrate that the interconversion Fe(C2H5)+ ⇄ HFe(C2H4)+ is facile and occurs well below the respective dissociation asymptotes." @default.
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- W2042487064 date "1997-06-01" @default.
- W2042487064 modified "2023-10-17" @default.
- W2042487064 title "Reversible β-hydrogen transfer between Fe(C2H5)+ and HFe(C2H4)+: case of two-state reactivity?" @default.
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- W2042487064 doi "https://doi.org/10.1016/s0020-1693(97)05450-9" @default.
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