Distortion of Olefin and Carbonyl .pi.-Orbitals in Dibenzobicyclo[2.2.2]octatrienes and Dibenzobicyclo[2.2.2]octadienones. Unsymmetrization of .pi. Lobes Arising from .pi.-.pi. Orbital Interactions

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.

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On the Linear Geometry of Lanthanide Hydroxide (Ln—OH, Ln=La-Lu)

10.26434/chemrxiv.7851848 ◽

2019 ◽

Author(s):

Hassan Harb ◽

Lee Thompson ◽

Hrant Hratchian

Keyword(s):

Triple Bond ◽

Density Functional ◽

Valence Electron ◽

Density Functional Theory Calculations ◽

Electron Configuration ◽

Functional Theory ◽

Key Species ◽

Pi Orbitals ◽

Lanthanide Hydroxide ◽

Linear Geometry

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.

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Orbital interactions in α-carbofunctional silanes

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19752309 ◽

1975 ◽

Vol 40 (8) ◽

pp. 2309-2314 ◽

Cited By ~ 9

Author(s):

R. Ponec ◽

V. Chvalovský

Keyword(s):

Orbital Interactions

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The localized electron: magnetic properties

10.1093/oso/9780198814597.003.0002 ◽

2018 ◽

Author(s):

Jean-Pierre Launay ◽

Michel Verdaguer

Keyword(s):

Single Molecule ◽

Model Systems ◽

Ferromagnetic Coupling ◽

Single Chain ◽

Single Molecule Magnets ◽

Magnetic Systems ◽

Orbital Interactions ◽

Prussian Blue Analogues ◽

Mononuclear Complexes

After preliminaries about electron properties, and definitions in magnetism, one treats the magnetism of mononuclear complexes, in particular spin cross-over, showing the role of cooperativity and the sensitivity to external perturbations. Orbital interactions and exchange interaction are explained in binuclear model systems, using orbital overlap and orthogonality concepts to explain antiferromagnetic or ferromagnetic coupling. The phenomenologically useful Spin Hamiltonian is defined. The concepts are then applied to extended molecular magnetic systems, leading to molecular magnetic materials of various dimensionalities exhibiting bulk ferro- or ferrimagnetism. An illustration is provided by Prussian Blue analogues. Magnetic anisotropy is introduced. It is shown that in some cases, a slow relaxation of magnetization arises and gives rise to appealing single-ion magnets, single-molecule magnets or single-chain magnets, a route to store information at the molecular level.

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Band alignment of monolayer CaP3, CaAs3, BaAs3 and the role of p–d orbital interactions in the formation of conduction band minima

Physical Chemistry Chemical Physics ◽

10.1039/d1cp00099c ◽

2021 ◽

Vol 23 (12) ◽

pp. 7418-7425

Author(s):

Magdalena Laurien ◽

Himanshu Saini ◽

Oleg Rubel

Keyword(s):

Electronic Structure ◽

Conduction Band ◽

Electron Affinity ◽

Band Alignment ◽

Orbital Interactions

We calculate the band alignment of the newly predicted phosphorene-like puckered monolayers with G0W0 according to the electron affinity rule and examine trends in the electronic structure. Our results give guidance for heterojunction design.

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