Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 1. Relation between the triplet state energy of hydroxamate complexes and their luminescence properties

Dalton Transactions : an International Journal of Inorganic Chemistry
Fabien GutierrezClaude Picard

Abstract

In this paper, we evaluate the potential use of theoretical calculations to obtain an energy scale of the lowest ligand-centred triplet excited state in luminescent terbium(III) complexes. In these complexes, non-radiative deactivation of the terbium emitting state via a back-energy transfer process (T1<--Tb(5D4)) is a common quenching process. Consequently the prediction of the energy gap between these two excited states should be useful for programming highly luminescent Tb(III) systems. We report on a strategy based upon experimental and theoretical investigations of the excited state properties of a series of four simple aromatic hydroxamate ligands coordinated to Tb(III) and Gd(III) ions. By using previously reported crystallographic data, the structural and energies properties of these systems were investigated in the ground and first excited triplet states at the density functional theory (DFT) level of calculations. Our theoretical results are consistent with a triplet excited state T1 which is localised on one ligand only and whose the energy level is independent of the lanthanide ion nature (Tb(III), Gd(III)). A good agreement between the calculated adiabatic transition energies and experimental data derived from emis...Continue Reading

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Citations

Sep 17, 2005·Journal of Fluorescence·I Hemmilä, V Laitala
Nov 27, 2007·Journal of Fluorescence·Zhen-Zhong YanMin-Yu Tan
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May 8, 2007·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Xue-Qin SongZheng-Hua Ju
May 4, 2018·Dalton Transactions : an International Journal of Inorganic Chemistry·Yoshinori OkayasuJunpei Yuasa
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