Abstract
The electronic structure of f-element compounds is complex due to a combination of relativistic effects, strong electron correlation and weak crystal field environments. However, a quantitative understanding of bonding in these compounds is becoming increasingly technologically relevant. Recently, bonding interpretations based on analyses of the physically observable electronic density have gained popularity and, in this Feature Article, the utility of such density-based approaches is demonstrated. Application of Bader's Quantum Theory of Atoms in Molecules (QTAIM) is shown to elucidate many properties including bonding trends, orbital overlap and energy degeneracy-driven covalency, oxidation state identification and bond stability, demonstrating the increasingly important role that simulation and analysis play in the area of f-element bond characterisation.
Highlights
The f-elements, comprised of the lanthanide (Ln: Z = 57–71) and actinide (An: Z = 89–103) ions, play an increasingly important role in our lives.[1]
Application of Bader’s Quantum Theory of Atoms in Molecules (QTAIM) is shown to elucidate many properties including bonding trends, orbital overlap and energy degeneracy-driven covalency, oxidation state identification and bond stability, demonstrating the increasingly important role that simulation and analysis play in the area of f-element bond characterisation
Americium finds application in household smoke detectors, where sub-mg quantities are used as ionisation sources. In addition to their technological relevance, the chemistry of the f-elements is fascinating from a fundamental science perspective: the lanthanides, which exhibit partial population of the high-angular momentum (l = 3) 4f shell, have intriguing magnetic properties that can be modulated by their ligand environments.[7]
Summary
The electronic structure of f-element compounds is complex due to a combination of relativistic effects, strong electron correlation and weak crystal field environments. A quantitative understanding of bonding in these compounds is becoming increasingly technologically relevant. Bonding interpretations based on analyses of the physically observable electronic density have gained popularity and, in this Feature Article, the utility of such density-based approaches is demonstrated. Application of Bader’s Quantum Theory of Atoms in Molecules (QTAIM) is shown to elucidate many properties including bonding trends, orbital overlap and energy degeneracy-driven covalency, oxidation state identification and bond stability, demonstrating the increasingly important role that simulation and analysis play in the area of f-element bond characterisation
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