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

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ID: 111262
2020
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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 structurally characterized by single-crystal X-ray diffraction analysis and IR spectroscopy. The compounds 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.
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narea2020polymerscrystallization Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Pilar Narea;Jonathan Cisterna;Alejandro Cárdenas;Pilar Amo-Ochoa;Félix Zamora;Clàudia Climent;Pere Alemany;Sergio Conejeros;Jaime Llanos;Iván Brito;Narea, Pilar;Cisterna, Jonathan;Cárdenas, Alejandro;Amo-Ochoa, Pilar;Zamora, Félix;Climent, Clàudia;Alemany, Pere;Conejeros, Sergio;Llanos, Jaime;Brito, Iván;
Journal Polymers
Year 2020
DOI
10.3390/polym12081756
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