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

Kerridge, Andrew (2017) Quantification of f-element covalency through analysis of the electron density:insights from simulation. Chemical Communications, 53 (50). pp. 6685-6695. ISSN 1359-7345

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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.

Item Type:
Journal Article
Journal or Publication Title:
Chemical Communications
Uncontrolled Keywords:
/dk/atira/pure/subjectarea/asjc/2500/2504
Subjects:
ID Code:
86646
Deposited By:
Deposited On:
09 Jun 2017 13:16
Refereed?:
Yes
Published?:
Published
Last Modified:
20 Oct 2020 05:07