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Issue 39, 2019
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On the linear geometry of lanthanide hydroxide (Ln-OH, Ln = La–Lu)

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Abstract

Lanthanide hydroxides are key species in a variety of catalytic processes and in the preparation of corresponding oxides. This work explores the fundamental structure and bonding of the simplest lanthanide hydroxide, LnOH (Ln = La–Lu), using density functional theory calculations. Interestingly, the calculations predict that all structures of this series will be linear. Furthermore, these results indicate a valence electron configuration of σ2π4 for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

Graphical abstract: On the linear geometry of lanthanide hydroxide (Ln-OH, Ln = La–Lu)

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Article information


Submitted
20 Mar 2019
Accepted
17 Sep 2019
First published
20 Sep 2019

Phys. Chem. Chem. Phys., 2019,21, 21890-21897
Article type
Paper
Author version available

On the linear geometry of lanthanide hydroxide (Ln-OH, Ln = La–Lu)

H. Harb, L. M. Thompson and H. P. Hratchian, Phys. Chem. Chem. Phys., 2019, 21, 21890
DOI: 10.1039/C9CP01560D

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