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• W2057180811 endingPage "5597" @default.
• W2057180811 startingPage "5586" @default.
• W2057180811 abstract "Chlorine K-edge X-ray absorption spectroscopy (XAS) and ground-state and time-dependent hybrid density functional theory (DFT) were used to probe the electronic structures of Oh-MCl62– (M = Ti, Zr, Hf, U) and C4v-UOCl5–, and to determine the relative contributions of valence 3d, 4d, 5d, 6d, and 5f orbitals in M–Cl bonding. Spectral interpretations were guided by time-dependent DFT calculated transition energies and oscillator strengths, which agree well with the experimental XAS spectra. The data provide new spectroscopic evidence for the involvement of both 5f and 6d orbitals in actinide–ligand bonding in UCl62–. For the MCl62–, where transitions into d orbitals of t2g symmetry are spectroscopically resolved for all four complexes, the experimentally determined Cl 3p character per M–Cl bond increases from 8.3(4)% (TiCl62–) to 10.3(5)% (ZrCl62–), 12(1)% (HfCl62–), and 18(1)% (UCl62–). Chlorine K-edge XAS spectra of UOCl5– provide additional insights into the transition assignments by lowering the symmetry to C4v, where five pre-edge transitions into both 5f and 6d orbitals are observed. For UCl62–, the XAS data suggest that orbital mixing associated with the U 5f orbitals is considerably lower than that of the U 6d orbitals. For both UCl62– and UOCl5–, the ground-state DFT calculations predict a larger 5f contribution to bonding than is determined experimentally. These findings are discussed in the context of conventional theories of covalent bonding for d- and f-block metal complexes." @default.
• W2057180811 created "2016-06-24" @default.
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• W2057180811 date "2012-03-09" @default.
• W2057180811 modified "2023-10-07" @default.
• W2057180811 title "Determining Relative f and d Orbital Contributions to M–Cl Covalency in MCl₆^2– (M = Ti, Zr, Hf, U) and UOCl₅^– Using Cl K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory" @default.
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