Please use this identifier to cite or link to this item: http://hdl.handle.net/10773/20765
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, Joao
Keywords: ION ENERGY-TRANSFER
COORDINATION-COMPOUNDS
DIFFERENTIAL-OVERLAP
INTERMEDIATE NEGLECT
SELECTIVE SEPARATION
THEORETICAL APPROACH
INORGANIC HYBRIDS
CONTRAST AGENTS
EUROPIUM(III)
EXCHANGE
Issue Date: 2015
Publisher: WILEY-V C H VERLAG GMBH
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 (H(4)pmd) ligand and Ln(3+) ions, namely, [Eu(Hpmd)(H2O)] (1), [La-2(H(2)pmd)(pmd)(H2O)(2)] (2) and [La-2(H(2)pmd)(3)(H2O)(12)] (3, previously reported) and their isotypical materials doped with Eu3+ cations, [(La0.95Eu0.05)(2)(H(2)pmd)(pmd)(H2O)(2)] (4) and [(La0.95Eu0.05)(2)(H(2)pmd)(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 (T1D1)-D-5 channel was shown to be the dominant pathway (9.03x10(4) s(-1) for 1, 1.06x10(4) s(-1) for 4 and 2.18x10(5) s(-1) for 5).
Peer review: yes
URI: http://hdl.handle.net/10773/20765
DOI: 10.1002/ejic.201402492
ISSN: 1434-1948
Publisher Version: 10.1002/ejic.201402492
Appears in Collections:CICECO - Artigos

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