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Updated: Jan 19, 2026

Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
On the linear geometry of lanthanide hydroxide (Ln-OH, Ln = La-Lu)
Hassan Harb1, Lee M Thompson, Hrant P Hratchian
1Department of Chemistry & Chemical Biology and the Center for Chemical Computation and Theory, University of California, Merced, California 95343, USA. hhratchian@ucmerced.edu.
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.
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