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Extrinsic heavy metal atom effect on the solid state room temperature phosphorescence of cyclic triimidazole
摘要： Four coordination compounds [Zn3(CH3COO)6(H2O)2](TT)2, [Cd(H2O)6](ClO4)2(TT)2, [Cd(H2O)6](BF4)2(TT)2, [Zn(H2O)6](BF4)2(TT)2 (1-4) accommodating triimidazo[1,2-a:1',2'-c:1'',2''-e][1,3,5]triazine (TT) as a guest in their crystal lattice are isolated and fully photophysically and structurally characterized. Their emission properties are compared with those of afterglow TT and interpreted taking into account the heavy atom effect and crystal packing similarities and differences. In the case of 1, due to the closeness of the TT H-aggregates arrangement with that of the phosphor's pure phase, the observed intensification of the phosphorescent emission at the expense of the prompt one is attributed to the extrinsic heavy atom effect of Zn. In 2 and 3, the heavier Cd atom is responsible for a decrease in the lifetimes of the afterglow emission, despite the presence of tightly overlapped H-dimers in the crystal structure. Finally for 4, isostructural with 3, the Zn atom reveals in RTUP lifetime comparable with that of 1.
关键词： extrinsic heavy atom effect,H aggregates,time resolved photoluminescence,room temperature ultralong phosphorescence,single crystal XRD
更新于2025-09-23 15:23:52
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Electronic mobility and crystal structures of 2,5-dimethylanilinium triiodide and tin-based organic-inorganic hybrid compounds
摘要： We synthesize single crystals of a new 2,5-dimethylanilinium tin iodide organic-inorganic hybrid compound and 2,5-dimethylanilinium triiodide. Single-crystal X-ray diffraction reveals that the hybrid grows as a unique rhombohedral structure consisting of one-dimensional chains of SnI6-octahedra that share corners and edges to build up a ribbon along the [111] direction. Notably, we find that hypophosphorous acid, H3PO2, is of central importance to the formation of this hybrid. In the absence of H3PO2, we synthesize 2,5-dimethylanilinium triiodide from the same starting compounds. We investigate the synthesis routes that drive the growth of these two compounds with distinct crystal structures, appearance and properties. Pulse-radiolysis time-resolved microwave conductivity measurements and density functional theory calculations reveal that both compounds have low charge carrier mobilities and very long lifetimes, consistent with their one-dimensional structural characteristics. Our findings give a better understanding of the relation between synthesis, crystal structures and charge carrier mobilities.
关键词： Tin iodide,Single-crystal XRD,Organic-organic hybrids,Microwave conductivity,Hypophosphorous acid,Triiodide
更新于2025-09-23 15:23:52
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Molecular properties, crystal structure, Hirshfeld surface analysis and computational calculations of a new third order NLO organic crystal, 2-aminopyridinium benzilate
摘要： A third order nonlinear optically active (NLO) organic proton transfer compound was synthesized by the reaction between 2-aminopyridine and benzilic acid. Single crystals of the product, 2-aminopyridinium benzilate, (2-APB) were grown by slow evaporation technique and the structure of 2-APB was confirmed by single crystal X-ray diffraction. In the structural network, cations and anions are linked through N+-H…O- intermolecular hydrogen bonding interactions. Elemental analysis, thermal analysis, UV-Vis, FT-IR and 1H and 13C NMR spectroscopic analyses were carried out to assess the structure and chemical makeup of the 2-APB crystal. Computational studies that include optimization of molecular geometry, natural bond orbital (NBO), Mulliken atomic charge and HOMO-LUMO analyses were also performed using B3LYP method at 6-311+ G (d,p) level of theory to explore various intermolecular interactions especially hydrogen bonding. Hirshfeld surface analysis indicates that the contacts involving hydrogen such as H…H, C…H and O…H have greater influence on the molecular properties of 2-APB.
关键词： NBO analysis,Hydrogen bonding,DFT,Single crystal XRD,Hirshfeld surface analysis
更新于2025-09-04 15:30:14