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Modelling the Luminescence of Phosphonate Lanthanide-Organic Frameworks
- Source :
- Repositório Científico de Acesso Aberto de Portugal, Repositório Científico de Acesso Aberto de Portugal (RCAAP), instacron:RCAAP
- Publication Year :
- 2015
- Publisher :
- WILEY-V C H VERLAG GMBH, 2015.
-
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).
- Subjects :
- Lanthanide
DIFFERENTIAL-OVERLAP
Photoluminescence
COORDINATION-COMPOUNDS
Ligand
Inorganic chemistry
INTERMEDIATE NEGLECT
7. Clean energy
Phosphonate
ION ENERGY-TRANSFER
INORGANIC HYBRIDS
SELECTIVE SEPARATION
Inorganic Chemistry
chemistry.chemical_compound
chemistry
Intramolecular force
Physical chemistry
Metal-organic framework
CONTRAST AGENTS
EUROPIUM(III)
Methylene
Luminescence
THEORETICAL APPROACH
EXCHANGE
Subjects
Details
- Language :
- English
- Database :
- OpenAIRE
- Journal :
- Repositório Científico de Acesso Aberto de Portugal, Repositório Científico de Acesso Aberto de Portugal (RCAAP), instacron:RCAAP
- Accession number :
- edsair.doi.dedup.....9e978a9cbb94e7e3ffcc7c65f5600d40