Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H 2 O) n ] 3+ Complexes and Successes and Failures of TD-DFT

F. Gutierrez; C. Rabbe; Romuald Poteau; J. Daudey

doi:10.1021/JP044786P

Journal articles

Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H 2 O) n ] 3+ Complexes and Successes and Failures of TD-DFT

F. Gutierrez C. Rabbe ^{1, 2, 3} Romuald Poteau J. Daudey

1 CEA - Commissariat à l'énergie atomique et aux énergies alternatives

2 CEA-DES (ex-DEN) - CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire)

3 DMRC - Département de recherche sur les procédés pour la mine et le recyclage du combustible

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Journal articles

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Chemical Sciences

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https://hal-cea.archives-ouvertes.fr/cea-03095749
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Submitted on : Monday, January 4, 2021 - 5:22:37 PM
Last modification on : Thursday, May 27, 2021 - 2:08:13 PM

Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H 2 O) n ] 3+ Complexes and Successes and Failures of TD-DFT

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Theoretical Study of Ln(III) Complexes with Polyaza-Aromatic Ligands: Geometries of [LnL(H 2 O) n ] 3+ Complexes and Successes and Failures of TD-DFT

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