Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/18136
Title: Modelling the Luminescence of Phosphonate Lanthanide-Organic Frameworks
Author: Nolasco, Mariela M
Mendes, Ricardo F
Lima, Patricia P
Almeida Paz, Filipe A
Carlos, Luis D
Rocha, João
Issue Date: 2015
Publisher: Wiley-VCH Verlag
Abstract: The suitability of the computer package LUMPAC to calculate the photoluminescence properties of metal–organic frameworks was assessed by considering three systems based on the ditopic 1,4-phenylenebis(methylene)diphosphonic acid (H4pmd) ligand and Ln3+ ions, namely, [Eu(Hpmd)(H2O)] (1), [La2(H2pmd)(pmd)(H2O)2] (2) and [La2(H2pmd)3(H2O)12] (3, previously reported) and their isotypical materials doped with Eu3+ cations, [(La0.95Eu0.05)2- (H2pmd)(pmd)(H2O)2] (4) and [(La0.95Eu0.05)2(H2pmd)3- (H2O)12] (5). These materials were prepared, and their structures and luminescence properties were characterized. A straightforward approximation based on the simple crystallographic structural subunits of these materials was used and resulted in an excellent agreement between the calculated and experimental properties. The intramolecular energy transfer and back-transfer rates were predicted, and the T1 5D1 channel was shown to be the dominant pathway (9.03 104 s–1 for 1, 1.06 104 s–1 for 4 and 2.18 105 s–1 for 5).
Peer review: yes
URI: http://hdl.handle.net/10773/18136
ISSN: 1099-0682
Publisher Version: http://doi.wiley.com/10.1002/ejic.201402492
Appears in Collections:CICECO - Artigos

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