Modelling the Luminescence of Phosphonate Lanthanide-Organic Frameworks
authors Nolasco, MM; Mendes, RF; Lima, PP; Paz, FAA; Carlos, LD; Rocha, J
nationality International
journal EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
author keywords Metal-organic frameworks; Energy transfer; Luminescence; Lanthanides; Phosphonate ligands
keywords ION ENERGY-TRANSFER; COORDINATION-COMPOUNDS; DIFFERENTIAL-OVERLAP; INTERMEDIATE NEGLECT; SELECTIVE SEPARATION; THEORETICAL APPROACH; INORGANIC HYBRIDS; CONTRAST AGENTS; EUROPIUM(III); EXCHANGE
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).
publisher WILEY-V C H VERLAG GMBH
issn 1434-1948
year published 2015
issue 7
beginning page 1254
ending page 1260
digital object identifier (doi) 10.1002/ejic.201402492
web of science category Chemistry, Inorganic & Nuclear
subject category Chemistry
unique article identifier WOS:000350764600021
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