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首页> 外文期刊>Acta crystallographica. Section C, Structural chemistry. >Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)-triphenyl-phosphane complex based on trans-(±)-2,4,5-tris-(pyridin-2-yl)-2-imidazoline
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Synthesis, crystal structure, DFT studies and photophysical properties of a copper(I)-triphenyl-phosphane complex based on trans-(±)-2,4,5-tris-(pyridin-2-yl)-2-imidazoline

机译：铜（I） - 三苯基 - 膦络合物的合成，晶体结构，DFT研究和基于反式 - （±）-2,4,5- Tris-（吡啶-2-基）-2-咪唑啉的吡啶基 - 磷酸酯的光学性质

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摘要

The possibility of using less expensive and nontoxic metals, such as copper, as substitutes for more expensive heavy metals in the synthesis of new transition-metal complexes to be used as sensitizers in dye-sensitized solar cells (DSSCs) has stimulated research in this field. The novel photoluminescent copper(I) complex bis(triphenylphosphane-κP)[trans-(±)-2,4,5-tris(pyridin-2-yl)-2-imidazoline-κ~2N~2,N~3]coppet(I) hexafluorophosphate, [Cu~I(C_18H_15N_5)(C_18H_15P)_2]PF_6, has been successfully synthesized and characterized by IR and ~1H NMR spectro-scopy, as well as by single-crystal X-ray diffraction and thermogravimetric analysis. The complex showed interesting photophysical properties, which were studied experimentally in solution and in the solid state by UV-Vis and fluorescence spectroscopy. Density functional theory (DFT) calculations with dichloromethane as solvent reproduced reasonably well the HOMO and LUMO orbitals of the title compound.
机译：使用更便宜和无毒金属的可能性，例如铜，作为在合成新的过渡金属配合物中以用作染料敏化太阳能电池（DSSCs）的敏化剂（DSSCs）的更昂贵的重金属的替代物。在该领域刺激了研究 。 新型光致发光铜（I）复合物双（三苯基膦酸酯-κP）[转蛋白-2-2,4,5-三（吡啶-2-基）-2-咪唑啉-κ-2N〜2，n〜3] Coppet（i）六氟磷酸盐，[Cu〜I（C_18H_15N_5）（C_18H_15P）_2] PF_6已经成功地合成并通过IR和〜1H NMR光谱 - SCOPY以及单晶X射线衍射和热重分析 。 该复合物显示出有趣的光物理性质，通过UV-Vis和荧光光谱实验研究溶液和固态。 密度函数理论（DFT）用二氯甲烷计算作为溶剂相当良好地再现标题化合物的HOMO和LUMO轨道。

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