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Title: | Crystallization Induced Enhanced Emission in Two New Zn(II) and Cd(II) Supramolecular Coordination Complexes with the 1-(3,4-Dimethylphenyl)-5-Methyl-1H-1,2,3-Triazole-4-Carboxylate Ligand |
Author: | Narea, Pilar Cisterna, Jonathan Cárdenas, Alejandro Amo-Ochoa, Pilar Zamora, Félix Climent Biescas, Claudia Alemany i Cahner, Pere Conejeros Espíndola, Sergio Llanos, Jaime Brito, Iván |
Keywords: | Agregació (Química) Química supramolecular Cristal·lització Aggregation (Chemistry) Supramolecular chemistry Crystallization |
Issue Date: | 6-Aug-2020 |
Publisher: | MDPI |
Abstract: | Two new d10 metal supramolecular metal-organic frameworks (SMOFs) with general formula [ML2(H2O)2]n (M = Zn, Cd) have been synthetized using the sodium salt of the anionic 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate ligand (Na+L−). Both SMOFs have been structurallycharacterizedbysingle-crystalX-raydiffractionanalysisandIRspectroscopy. Thecompounds are isostructural and form supramolecular aggregates via hydrogen bonds with the presence of less common dihydrogen bonds. Interestingly, they show ionic conductivity and porosity. The luminescent properties have been also studied by means of the excitation and emission spectra. Periodic DFT and molecular TD-DFT calculations have been used to unravel the emergence of luminescence in the otherwise non-emitting 1-(3,4-dimethylphenyl)-5-methyl-1H-1,2,3-triazole-4-carboxylate ligand once incorporated in the SMOFs. Our results also illustrate the importance of considering the dielectric environment in the crystal when performing excited state calculations for isolated fragments to capture the correct electronic character of the low-lying states, a practice which is not commonly adopted in the community. |
Note: | Reproducció del document publicat a: https://doi.org/10.3390/polym12081756 |
It is part of: | Polymers, 2020, vol. 12, num. 8, p. 1756- |
URI: | http://hdl.handle.net/2445/180344 |
Related resource: | https://doi.org/10.3390/polym12081756 |
ISSN: | 2073-4360 |
Appears in Collections: | Articles publicats en revistes (Institut de Química Teòrica i Computacional (IQTCUB)) Articles publicats en revistes (Ciència dels Materials i Química Física) |
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