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

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Quantification of f-element covalency through analysis of the electron density: insights from simulation . / Kerridge, Andrew.
In: Chemical Communications, Vol. 53, No. 50, 25.06.2017, p. 6685-6695.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Harvard

Kerridge, A 2017, 'Quantification of f-element covalency through analysis of the electron density: insights from simulation ', Chemical Communications, vol. 53, no. 50, pp. 6685-6695. https://doi.org/10.1039/C7CC00962C

APA

Kerridge, A. (2017). Quantification of f-element covalency through analysis of the electron density: insights from simulation . Chemical Communications, 53(50), 6685-6695. https://doi.org/10.1039/C7CC00962C

Vancouver

Kerridge A. Quantification of f-element covalency through analysis of the electron density: insights from simulation . Chemical Communications. 2017 Jun 25;53(50):6685-6695. Epub 2017 Jun 1. doi: 10.1039/C7CC00962C

Author

Kerridge, Andrew. / Quantification of f-element covalency through analysis of the electron density : insights from simulation . In: Chemical Communications. 2017 ; Vol. 53, No. 50. pp. 6685-6695.

Bibtex

@article{055d6bfd1d324e589b5f32e755daa96d,
title = "Quantification of f-element covalency through analysis of the electron density: insights from simulation ",
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.",
author = "Andrew Kerridge",
year = "2017",
month = jun,
day = "25",
doi = "10.1039/C7CC00962C",
language = "English",
volume = "53",
pages = "6685--6695",
journal = "Chemical Communications",
issn = "1359-7345",
publisher = "Royal Society of Chemistry",
number = "50",

}

RIS

TY - JOUR

T1 - Quantification of f-element covalency through analysis of the electron density

T2 - insights from simulation

AU - Kerridge, Andrew

PY - 2017/6/25

Y1 - 2017/6/25

N2 - 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.

AB - 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.

U2 - 10.1039/C7CC00962C

DO - 10.1039/C7CC00962C

M3 - Journal article

VL - 53

SP - 6685

EP - 6695

JO - Chemical Communications

JF - Chemical Communications

SN - 1359-7345

IS - 50

ER -