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• W2897519637 endingPage "3731" @default.
• W2897519637 startingPage "3718" @default.
• W2897519637 abstract "Insertion of propyne or 2-butyne into the Fe–carbyne bond belonging to the fragment [Fe2Cp2(CO)(μ-CO){μ-CNMe(R)}]+ (R = Me or Xyl = 2,6-C6H3Me2) was investigated via density functional theory (DFT), and plausible intermediates were identified along the formation of the vinyliminium complexes [Fe2Cp2(CO)(μ-CO){μ-η1:η3-C(Me)C(R″)CN(Me)(R)}]SO3CF3, [2a–d]+, thus allowing us to explain regio- and stereochemical features. The X-ray structure of [2a]SO3CF3 (R = Me, R″ = H) was determined by single crystal X-ray diffraction. Novel C–C and C–S bond forming pathways involving the vinyliminium ligand were then explored. Thus, [2b]SO3CF3 (R = Xyl, R″ = H) reacted with cyclopentadiene (or cyclopentene), triphenylphosphonium methylide, and benzyl bromide, in tetrahydrofuran in the presence of sodium hydride, respectively, to give [Fe2Cp2(CO)(μ-CO){μ-η1:η2-C(Me)C{C(CH)4}CN(Me)(Xyl)}], 3, [Fe2Cp2(CO)(μ-CO){μ-η1:η2-C(Me)C(CH2)CN(Me)(Xyl)}], 4, and [Fe2Cp2(CO)(μ-CO){μ-η1:η3-C(Me)C(CH2Ph)CN(Me)(Xyl)}]Br, [5]Br, in good yields. Unstable complex 4 (detected by IR spectroscopy) readily converted into [2c]SO3CF3 (R = Xyl, R″ = Me) upon HSO3CF3 protonation of the methylide function. [5]Br was obtained as E/Z isomeric mixture, which was then quantitatively converted into the most stable Z form, by heating in methanol solution at 50 °C. The reactions of [2c,d]SO3CF3 (R = Me, Xyl, R″ = Me) with PhSSPh/NaH selectively yielded the aminoalkylidyne species [Fe2Cp2(SPh)(CO)(μ-CO){μ-CN(Me)(Xyl)}], 6, and the bis-alkylidene [Fe2Cp2(CO)(μ-CO){μ-η1:η2-C(Me)C(Me)(SPh)CN(Me)2}], 7, respectively, probably via the intermediacy of radical compounds 2c,d. The structures of 3–7 and 2c,d were elucidated by DFT calculations, and the isolated products were characterized by analytical and spectroscopic methods." @default.
• W2897519637 created "2018-10-26" @default.
• W2897519637 creator A5000460535 @default.
• W2897519637 creator A5001024113 @default.
• W2897519637 creator A5062096538 @default.
• W2897519637 creator A5073157638 @default.
• W2897519637 date "2018-10-09" @default.
• W2897519637 modified "2023-10-13" @default.
• W2897519637 title "DFT Mechanistic Insights into the Alkyne Insertion Reaction Affording Diiron μ-Vinyliminium Complexes and New Functionalization Pathways" @default.
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