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Covalency in AnCl3 (An = Th-No).

Sophie Cooper1, Nikolas Kaltsoyannis1

  • 1Department of Chemistry, School of Natural Sciences, The University of Manchester, Oxford Road, Manchester, M13 9PL, UK. nikolas.kaltsoyannis@manchester.ac.uk.

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Computational studies reveal that actinide (An) chloride bond covalency depends heavily on the chosen electronic structure method and evaluation metric. Different metrics provide contrasting insights into the ionic and covalent character of An-Cl bonds across the series.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Actinide Chemistry

Background:

  • Understanding the bonding characteristics of actinide compounds is crucial for predicting their chemical behavior and properties.
  • Previous studies suggest trends in actinide-trichloride (AnCl3) bond properties, but a comprehensive computational analysis is needed.

Purpose of the Study:

  • To computationally investigate the geometric and electronic structures of AnCl3 compounds.
  • To analyze the covalency of the An-Cl bond using various theoretical metrics.
  • To assess the influence of different computational methods on the interpretation of bonding in AnCl3.

Main Methods:

  • Scalar relativistic, hybrid density functional theory (DFT) calculations, specifically the PBE0 functional.
  • Analysis using Natural Bond Orbital (NBO), Natural Resonance Theory (NRT), and Quantum Theory of Atoms-in-Molecules (QTAIM) methods.
  • Comparison of results obtained with PBE0 and the generalized gradient approximation PBE functional.

Main Results:

  • An-Cl bond lengths generally decrease across the 5f series, with minor deviations indicating increasing metal(II) character.
  • Covalency metrics show complex trends; some suggest later An-Cl bonds are less ionic than expected due to degeneracy-driven covalency.
  • Discrepancies arise between delocalization indices and bond critical point metrics, highlighting metric-dependent interpretations of covalency.

Conclusions:

  • The interpretation of An-Cl bond covalency is highly sensitive to the chosen theoretical metric.
  • Energy degeneracy significantly contributes to covalency in later actinides, influencing delocalization indices.
  • The selection of the electronic structure method (hybrid DFT vs. GGA) impacts the calculated degree of covalency.