How does bending the uranyl unit influence ...
Document type :
Compte-rendu et recension critique d'ouvrage
Title :
How does bending the uranyl unit influence its spectroscopy and luminescence
Author(s) :
Oher, Hanna [Auteur]
Institut des Sciences Chimiques de Rennes [ISCR]
Severo Pereira Gomes, Andre [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Wilson, Richard [Auteur]
Chemical Sciences and Engineering Division [Argonne]
Schnaars, David [Auteur]
Chemical Sciences and Engineering Division [Argonne]
Vallet, Valérie [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Institut des Sciences Chimiques de Rennes [ISCR]
Severo Pereira Gomes, Andre [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Wilson, Richard [Auteur]
Chemical Sciences and Engineering Division [Argonne]
Schnaars, David [Auteur]
Chemical Sciences and Engineering Division [Argonne]
Vallet, Valérie [Auteur]

Physico-Chimie Moléculaire Théorique [PCMT]
Journal title :
INORGANIC CHEMISTRY
Pages :
9273−9284
Publisher :
American Chemical Society
Publication date :
2023-06-06
ISSN :
0020-1669
HAL domain(s) :
Chimie/Chimie théorique et/ou physique
Chimie/Chimie inorganique
Chimie/Chimie inorganique
English abstract : [en]
Bent uranyl complexes can be formed with chloride ligands and 1,10-phenanthroline (phen) ligands bound to the equatorial and axial planes of the uranyl(VI) moiety, as revealed by the crystal structures, IR and Raman ...
Show more >Bent uranyl complexes can be formed with chloride ligands and 1,10-phenanthroline (phen) ligands bound to the equatorial and axial planes of the uranyl(VI) moiety, as revealed by the crystal structures, IR and Raman spectroscopy and quantum chemical calculations. With the goal of probing the influence of chloride and phenanthroline coordination enforcing the bending on the absorption and emission spectra of this complex, spin-orbit time-dependent density functional theory calculations for the bare uranyl complexes as well as for the free UO<sub>2</sub>Cl<sub>2</sub> subunit and the UO<sub>2</sub>Cl<sub>2</sub>(phen)<sub>2</sub> ligand were performed. The emission spectra has been fully simulated by ab initio methods and compared to experimental photoluminescence spectra, recorded for the first time for UO<sub>2</sub>Cl<sub>2</sub>(phen)<sub>2</sub>. Notably, the bending of uranyl in UO<sub>2</sub>Cl<sub>2</sub> and UO<sub>2</sub>Cl<sub>2</sub>(phen)<sub>2</sub> triggers excitations of the uranyl bending mode, yielding a denser luminescence spectrum.Show less >
Show more >Bent uranyl complexes can be formed with chloride ligands and 1,10-phenanthroline (phen) ligands bound to the equatorial and axial planes of the uranyl(VI) moiety, as revealed by the crystal structures, IR and Raman spectroscopy and quantum chemical calculations. With the goal of probing the influence of chloride and phenanthroline coordination enforcing the bending on the absorption and emission spectra of this complex, spin-orbit time-dependent density functional theory calculations for the bare uranyl complexes as well as for the free UO<sub>2</sub>Cl<sub>2</sub> subunit and the UO<sub>2</sub>Cl<sub>2</sub>(phen)<sub>2</sub> ligand were performed. The emission spectra has been fully simulated by ab initio methods and compared to experimental photoluminescence spectra, recorded for the first time for UO<sub>2</sub>Cl<sub>2</sub>(phen)<sub>2</sub>. Notably, the bending of uranyl in UO<sub>2</sub>Cl<sub>2</sub> and UO<sub>2</sub>Cl<sub>2</sub>(phen)<sub>2</sub> triggers excitations of the uranyl bending mode, yielding a denser luminescence spectrum.Show less >
Language :
Anglais
Popular science :
Non
ANR Project :
Source :
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