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          Institute: MPI für bioanorganische Chemie     Collection: MPI für bioanorganische Chemie     Display Documents



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ID: 677344.0, MPI für bioanorganische Chemie / MPI für bioanorganische Chemie
Valence-to-Core X-Ray Emission Spectroscopy of Iron-Carbonyl Complexes: Implications for the Examination of Catalytic Intermediates
Authors:Delgado-Jaime, Mario Ulises; DeBeer, Serena; Bauer, Matthias
Language:English
Date of Publication (YYYY-MM-DD):2013
Title of Journal:Chemistry-A European Journal
Journal Abbrev.:Chem.-Eur. J.
Volume:19
Issue / Number:47
Start Page:15888
End Page:15897
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:Valence-to-core X-ray emission spectroscopy (V2CXES) has been applied to a series of compounds relevant to both homogeneous catalysts and intermediates in heterogeneous reactions, namely [Fe(CO)(5)], [Fe-2(CO)(9)], [Fe-3(CO)(12)], [Fe(CO)(3)(cod)] (cod=cyclo-octadienyl), [Fe2Cp2(CO)(4)] (Cp=cyclo-pentadienyl), [Fe2Cp*(2)(CO)(4)] (Cp*=tetramethylcyclopentadienyl), and [FeCp(CO)(2)(thf)][B(ArF)(4)] (ArF=pentafluorophenyl). DFT calculations of the V2CXES spectra show very good agreement with experiment, which allows for an in depth analysis of the origins of the observed spectral signatures. It is demonstrated that the observed spectral features can be broken down into specific ligand and metal fragment contributions. The relative intensities of the observed features are further explained through a quantitative investigation of the metal 3p and 4p contributions to the spectra. The ability to use V2CXES to separate carbonyl, hydrocarbon, and solvent contributions is highlighted.
Free Keywords:catalysis; density functional calculations; emission spectroscopy; iron carbonyls; molecular orbitals
External Publication Status:published
Document Type:Article
Communicated by:N. N.
Affiliations:MPI für bioanorganische Chemie
External Affiliations:Bauer, M.; Tech Univ Kaiserslautern, Fachbereich Chem, D-67663 Kaiserslautern, Germany.
Identifiers:ISI:000326778000022 [ID No:1]
ISSN:0947-6539 [ID No:2]
DOI:10.1002/chem.201301913
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