%0 DATA
%A Hassan, Harb
%A Lee, Thompson
%A Hrant, Hratchian
%D 2019
%T On the Linear Geometry of Lanthanide Hydroxide (Lnâ€”OH, Ln=La-Lu)
%U https://chemrxiv.org/articles/On_the_Linear_Geometry_of_Lanthanide_Hydroxide_Ln_OH_Ln_La-Lu_/7851848
%R 10.26434/chemrxiv.7851848.v3
%2 https://chemrxiv.org/ndownloader/files/17480084
%2 https://chemrxiv.org/ndownloader/files/17480087
%K lanthanide
%K hydroxide
%K covalent bonding
%K d-orbitals
%K f-elements
%K bond theory
%X 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.