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

文献情報

出版日 2019-09-20

DOI 10.1039/C9CP01560D

インパクトファクター 3.676

著者

Hassan Harb, Lee M. Thompson, Hrant P. Hratchian

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要旨

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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

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