title: Theoretical study of Ln(III) complexes with polyaza-aromatic ligands: geometries of [LnL(H2O)n]3+ complexes and successes and failures of TD-DFT.
abstract: The accuracy and the usefulness of density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations for the theoretical study of Ln (La, Eu, Lu) complexes have been investigated. The geometries calculated at the DFT level for [Ln(H2O)nL]3+ complexes have been successfully compared with crystallographic data. TD-DFT is able to offer valuable insights into VUV spectra of lanthanide complexes. However, the results obtained on the largest ligand (i.e., 2,4,6-tri-(pyridin-2-yl)-1,3,5-triazine (Tptz)) have to be considered as a failure of TD-DFT.
authors.affiliation: CEA/Valrhô, Atalante, BP 17171, F-30207 Bagnols/Cèze Cedex, France. fabien.gutierrez@laposte.net
authors.forename: F
authors.initials: F
authors.lastname: Gutierrez
authors.forename: C
authors.initials: C
authors.lastname: Rabbe
authors.forename: R
authors.initials: R
authors.lastname: Poteau
authors.forename: J P
authors.initials: JP
authors.lastname: Daudey