10.26434/chemrxiv.7851848.v2
Hassan Harb
Lee Thompson
Hrant Hratchian
On the Linear Geometry of Lanthanide Hydroxide (Lnâ€”OH, Ln=La-Lu)
2019
ChemRxiv
lanthanide
hydroxide
covalent bonding
d-orbitals
f-elements
bond theory
2019-06-18 14:58:43
article
https://chemrxiv.org/articles/preprint/On_the_Linear_Geometry_of_Lanthanide_Hydroxide_Ln_OH_Ln_La-Lu_/7851848
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.