Quantum calculations of At-mediated halogen bonds: on the influence of relativistic effects

2018 ◽  
Vol 42 (13) ◽  
pp. 10510-10517 ◽  
Author(s):  
N. Galland ◽  
G. Montavon ◽  
J.-Y. Le Questel ◽  
J. Graton
Keyword(s):  
Halogen Bond ◽  
Relativistic Effects ◽  
Orbit Coupling ◽  
Quantum Calculations ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Halogen Bonds

If astatine is generally a stronger halogen-bond donor than iodine, an inversion is sometimes observed owing to the spin–orbit coupling.

Spin–orbit coupling is the key to unraveling intriguing features of the halogen bond involving astatine

2020 ◽  
Vol 22 (4) ◽  
pp. 1897-1910 ◽  
Author(s):  
Elisa Rossi ◽  
Matteo De Santis ◽  
Diego Sorbelli ◽  
Loriano Storchi ◽  
Leonardo Belpassi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Halogen Bond ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Charge Accumulation ◽  
Induced Charge

SOC induced charge accumulation on astatine side in Cl–At weakens the halogen bond through reduction of charge transfer, polar flattening and σ-hole.

Ground state properties of actinide dioxides: A self-consistent Hubbard U approach with spin orbit coupling

2017 ◽  
Vol 06 (01) ◽  
pp. 1750006 ◽  
Author(s):  
A. Bouasria ◽  
A. Zaoui ◽  
S. Ait Abderrahmane ◽  
S. Kacimi ◽  
A. Boukortt ◽  
...  
Keyword(s):  
Magnetic Phase ◽  
Relativistic Effects ◽  
Coulomb Repulsion ◽  
Band Gaps ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Electronic Density ◽  
Spin Orbit Interactions ◽  
Good Agreement

Using Perdew–Burke–Ernzerhof [Formula: see text] formalism, we present a systematic study of the magnetic phase stability, mechanical properties, electronic density of states and band gaps of actinide dioxides ([Formula: see text]). Relativistic effects are also considered via the spin orbit coupling. The [Formula: see text] electrons behavior has been investigated as a function of the Coulomb repulsion [Formula: see text]. Lattice parameters, elastic constants and band gaps of [Formula: see text] are consistently in good agreement with the available experimental data. From [Formula: see text] calculations, all [Formula: see text] are found to be semiconductors or insulators. Our results show that the strong correlation treatment by the Coulomb potential and the spin orbit interactions are necessary to predict the accurate electronic structure of this series of materials.

scholarly journals Spin–orbit coupling as a probe to decipher halogen bonding

2018 ◽  
Vol 20 (47) ◽  
pp. 29616-29624 ◽  
Author(s):  
Jérôme Graton ◽  
Seyfeddine Rahali ◽  
Jean-Yves Le Questel ◽  
Gilles Montavon ◽  
Julien Pilmé ◽  
...  
Keyword(s):  
Halogen Bonding ◽  
Orbit Coupling ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Halogen Bonds ◽  
Charge Shift

The connection between the astatine propensity to form charge-shift bonds and halogen bonds unveiled by the spin–orbit coupling.

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