Substituent effects in the iron 2p and carbon 1s edge near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of ferrocene compounds.

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  • Author(s): Otero E;Otero E; Wilks RG; Regier T; Blyth RI; Moewes A; Urquhart SG
  • Source:
    The journal of physical chemistry. A [J Phys Chem A] 2008 Jan 31; Vol. 112 (4), pp. 624-34. Date of Electronic Publication: 2008 Jan 09.
  • Publication Type:
    Journal Article; Research Support, Non-U.S. Gov't
  • Language:
    English
  • Additional Information
    • Source:
      Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Print ISSN: 1089-5639 (Print) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE
    • Publication Information:
      Original Publication: Washington, D.C. : American Chemical Society, c1997-
    • Subject Terms:
      Quantum Theory*; Carbon/*chemistry ; Ferrous Compounds/*chemistry ; Iron/*chemistry; Metallocenes ; Models, Chemical ; Molecular Structure ; Spectrum Analysis/methods ; X-Rays
    • Abstract:
      The iron 2p and carbon 1s near-edge X-ray absorption fine structure (NEXAFS) spectra of substituted ferrocene compounds (Fe(Cp-(CH3)5)2, Fe(Cp)(Cp-COOH), Fe(Cp-COOH)2, and Fe(Cp-COCH3)2) are reported and are interpreted with the aid of extended Hückel molecular orbital (EHMO) theory and density functional theory (DFT). Significant substituent effects are observed in both the Fe 2p and C 1s NEXAFS spectra. These effects can be related to the electron donating/withdrawing properties of the cyclopentadienyl ligands and their substituents as well as the presence of pi* conjugation between the cyclopentadienyl ligand and unsaturated substituents.
    • Accession Number:
      0 (Ferrous Compounds)
      0 (Metallocenes)
      7440-44-0 (Carbon)
      E1UOL152H7 (Iron)
      U96PKG90JQ (ferrocene)
    • Publication Date:
      Date Created: 20080110 Date Completed: 20080320 Latest Revision: 20171116
    • Publication Date:
      20231215
    • Accession Number:
      10.1021/jp074625w
    • Accession Number:
      18181584