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Inorg. Chem. In Inorganic Chemistry, Vol. 50, No. 14. (21 June 2011), pp. 6767-6774, doi:10.1021/ic200822b Key: citeulike:11530913
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K? X-ray emission spectroscopy (XES) is emerging as a powerful tool for the study of chemical bonding. Analyses of the K? XES of ferrocene (Fc) and ferrocenium (Fc+) are presented as further demonstrations of the capabilities of the technique. Assignments of the valence to core (V2C) region of these spectra as electric dipole-allowed cyclopentadienyl (Cp) ? Fe 1s transitions demonstrate that XES affords electronic structural insight into the energetics of ligand-based molecular orbitals (MOs). Combined with K-edge X-ray absorption spectroscopy (XAS), we show that XES can provide analogous information to photoemission spectroscopy (PES). Density functional theory (DFT) analyses reveal that the V2C transitions in Fc/Fc+ derive their intensity from Fe 4p admixture (on the order of 5?10%) into the Cp-based MOs from which they originate. These 4p admixtures confer bonding character to the Cp-based a2u and e1u MOs to at least the extent of backbonding contributions to frontier MOs from higher-lying Cp π* MOs.
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