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 Journal of Physical Chemistry A Year : 2005

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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F. Gutierrez

Function : Author

C. Rabbe

Function : Author
PersonId : 742488
IdHAL : catherine-rabbe
ORCID : 0000-0002-2593-9917

Commissariat à l'énergie atomique et aux énergies alternatives

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

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

Romuald Poteau

Function : Author
PersonId : 18626
IdHAL : romuald-poteau
ORCID : 0000-0003-4338-174X
IdRef : 157706443

CV

J. Daudey

Function : Author

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Chemical Sciences

Catherine Rabbe : Connect in order to contact the contributor

https://hal-cea.archives-ouvertes.fr/cea-03095749

Submitted on : Monday, January 4, 2021-5:22:37 PM

Last modification on : Thursday, May 27, 2021-2:08:13 PM

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cea-03095749 , version 1 (04-01-2021)

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HAL Id : cea-03095749 , version 1
DOI : 10.1021/JP044786P

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F. Gutierrez, C. Rabbe, Romuald Poteau, J. Daudey. 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. Journal of Physical Chemistry A, 2005, 109 (19), pp.4325-4330. ⟨10.1021/JP044786P⟩. ⟨cea-03095749⟩

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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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