How does bending the uranyl unit influence ...
Type de document :
Compte-rendu et recension critique d'ouvrage
Titre :
How does bending the uranyl unit influence its spectroscopy and luminescence
Auteur(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]
Titre de la revue :
INORGANIC CHEMISTRY
Pagination :
9273−9284
Éditeur :
American Chemical Society
Date de publication :
2023-06-06
ISSN :
0020-1669
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Chimie/Chimie inorganique
Chimie/Chimie inorganique
Résumé en anglais : [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 ...
Lire la suite >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.Lire moins >
Lire la suite >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.Lire moins >
Langue :
Anglais
Vulgarisation :
Non
Projet ANR :
Source :
Fichiers
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- ms-uranyl-bent-phen.pdf
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- supplemental-uranyl-bent-phen%20%281%29.pdf
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- ms-uranyl-bent-phen.pdf
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- supplemental-uranyl-bent-phen%20%281%29.pdf
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