title: Substituent effects in the iron 2p and carbon 1s edge near-edge X-ray absorption fine structure (NEXAFS) spectroscopy of ferrocene compounds.
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.
authors.affiliation: Department of Chemistry, University of Saskatchewan, 110 Science Place, Saskatoon, Saskatchewan, Canada.
authors.forename: E
authors.initials: E
authors.lastname: Otero
authors.forename: R G
authors.initials: RG
authors.lastname: Wilks
authors.forename: T
authors.initials: T
authors.lastname: Regier
authors.forename: R I R
authors.initials: RI
authors.lastname: Blyth
authors.forename: A
authors.initials: A
authors.lastname: Moewes
authors.forename: S G
authors.initials: SG
authors.lastname: Urquhart
mesh_terms: D002244:Carbon / Q000737:chemistry*; D005296:Ferrous Compounds / Q000737:chemistry*; D007501:Iron / Q000737:chemistry*; D000075163:Metallocenes; D008956:Models, Chemical; D015394:Molecular Structure; D011789:Quantum Theory; D013057:Spectrum Analysis / Q000379:methods; D014965:X-Rays
chemical_list: D005296:Ferrous Compounds; D000075163:Metallocenes; D002244:Carbon; D007501:Iron; C004998:ferrocene