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Issue 50, 2017
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Quantification of f-element covalency through analysis of the electron density: insights from simulation

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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.

Graphical abstract: Quantification of f-element covalency through analysis of the electron density: insights from simulation

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Publication details

The article was received on 06 Feb 2017, accepted on 15 May 2017 and first published on 26 May 2017


Article type: Feature Article
DOI: 10.1039/C7CC00962C
Citation: Chem. Commun., 2017,53, 6685-6695
  • Open access: Creative Commons BY license
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    Quantification of f-element covalency through analysis of the electron density: insights from simulation

    A. Kerridge, Chem. Commun., 2017, 53, 6685
    DOI: 10.1039/C7CC00962C

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