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On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

preprint
revised on 02.09.2019 and posted on 04.09.2019 by Hassan Harb, Lee Thompson, Hrant Hratchian
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 featuring an occupied sigma orbital and two occupied pi orbitals for all LnOH compounds, suggesting that the lanthanide-hydroxide bond is best characterized as a covalent triple bond.

Funding

MRI Acquisition: Multi-Environment Research Computer for Exploration and Discovery (MERCED) Cluster

Directorate for Computer & Information Science & Engineering

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ACS-PRF No. 56806-DNI6

Hellman Fellows Fund

History

Email Address of Submitting Author

hhratchian@ucmerced.edu

Institution

University of California, Merced

Country

USA

ORCID For Submitting Author

0000-0003-1436-5257

Declaration of Conflict of Interest

No conflict of interest.

Version Notes

Revisions based on reviewer comments.

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in Physical Chemistry Chemical Physics

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