Covalency in AnCp4 (An = Th–Cm): a comparison of molecular orbital, natural population and atoms-in-molecules analyses. The roles of 4 f- and 5 f-orbitals in bonding: a magnetochemical, crystal field, density functional theory, and multi-reference wavefunction study. Use of 77Se and 125Te NMR spectroscopy to probe covalency of the actinide–chalcogen bonding in, an actinide compound with a 6 d 1 ground state. Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds. Synchrotron applications to f-element research in the nuclear fuel cycle. (eds) Inorganic Structure and Spectroscopy (Wiley, 1999).ĭenecke, M. How accurate are electronic structure methods for actinoid chemistry? Theor. Recent advances in computational actinoid chemistry. The study of actinide chemistry with multiconfigurational quantum chemical methods. Multiconfigurational quantum chemical methods for molecular systems containing actinides. Does covalency increase or decrease across the actinide series? Implications for minor actinide partitioning. Characterization of berkelium( III) dipicolinate and borate compounds in solution and the solid state. Organometallic neptunium( III) complexes. The renaissance of non-aqueous uranium chemistry. Emergence of californium as the second transitional element in the actinide series. New evidence for 5 f covalency in actinocenes determined from carbon K-edge XAS and electronic structure theory. Uncovering f-element bonding differences and electronic structure in a series of 1:3 and 1:4 complexes with a diselenophosphate ligand. Differentiating between trivalent lanthanides and actinides. Determining relative f and d orbital contributions to M–Cl covalency in (M = Ti, Zr, Hf, U) and using Cl K-edge X-ray absorption spectroscopy and time-dependent density functional theory. Trends in covalency for d- and f-element metallocene dichlorides identified using chlorine K-edge X-ray absorption spectroscopy and time-dependent density functional theory. in Element Recovery and Sustainability (ed. (eds) The Chemistry of the Actinide and Transactinide Elements 4th edn (Springer, 2010). Such information will be important in developing our understanding of the chemical bonding, and therefore the reactivity, of actinides. We apply the hyperfine sublevel correlation technique to quantify the electron-spin density at ligand nuclei (via the weak hyperfine interactions) in molecular thorium( III) and uranium( III) species and therefore the extent of covalency. Here we report the first pulsed electron paramagnetic resonance spectra of actinide compounds. Yet there are almost no direct measures of such covalency for actinides. Some key chemical differences between actinides and lanthanides-and between different actinides-can be ascribed to minor differences in covalency, that is, the degree to which electrons are shared between the f-block element and coordinated ligands. This is a major issue given the technological as well as fundamental importance of f-block elements. Our knowledge of actinide chemical bonds lags far behind our understanding of the bonding regimes of any other series of elements.
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