Equivariant invariants and linear geometry

Author(s):  
Robert MacPherson
Keyword(s):  
2019 ◽  
Author(s):  
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.


2019 ◽  
Author(s):  
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.


2014 ◽  
Vol 44 (5) ◽  
pp. 1529-1583 ◽  
Author(s):  
G. Godefroy ◽  
G. Lancien ◽  
V. Zizler

2006 ◽  
Vol 62 (7) ◽  
pp. m1565-m1566 ◽  
Author(s):  
Da-Qi Wang

In the title compound, [Ag2(C9H12N4)2]Cl2·0.5H2O, each AgI atom is coordinated by two C atoms of two heterocyclic carbene ligands, displaying a nearly linear geometry. The Ag—Ag separation is quite long, indicating a very weak metal–metal interaction.


2021 ◽  
Vol 3 (1) ◽  
Author(s):  
Linh Kieu Troung ◽  
Atsushi Imiya
Keyword(s):  

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