Synthesis, crystal structure, photoluminescence and theoretical studies of a series of copper(I) compounds based on imidazole derivatives

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• 作者：Tingting Hou^a ; ^b ; Jiangyu Bian^a ; Xiangru Yue^b ; Shumei Yue^a ; ^{yuesm458@nenu.edu.cn} ; Jianfang Ma^b
• 关键词：Cu(I) complexes ; Crystal structure ; UV&ndash ; Vis spectrum ; Fluorescence spectrum ; DFT
• 刊名：Inorganica Chimica Acta
• 出版年：2013
• 出版时间：1 January, 2013
• 年：2013
• 卷：394
• 期：Complete
• 页码：15-20
• 全文大小：1045 K

文摘

Two mononuclear and one binuclear Cu(I) complexes that contain imidazole derivative ligands including 2-(2¡ä-pyridyl)imidazole (L1), 2-(2¡ä-pyridyl)benzimidazole(L2), and 2,6-bis (benzimidazol-2yl)-pyridine (L3) were synthesized. The formulas of these complexes are [CuL1(PPh₃)₂][BF₄] (1), [CuL2(PPh₃)₂][BF₄] (2), [Cu₂(L3)₂(PPh₃)₂][BF₄]₂ (3), respectively. The crystal structures of complexes 1-3 have been determined by single-crystal X-ray diffraction analyses. The Cu(I) ions in the complexes have a distorted tetrahedral geometry. Photophysical properties of complexes 1-3 were systematically studied. These complexes maximum emission are mainly concentrated in the 623-680 nm. An electroluminescent (EL) device using 2 as the emitter was fabricated. The device produced a red emission which matches with the PL spectrum. However, the EL device of 2 is unfavorable. The absorption properties of complexes 1 and 2 were theoretically analyzed by time-dependent density functional theory (DFT).The calculated results are in good agreement with the experimental data.