[copper(I)(triphenylphosphine)₂₍ 2-(2′-pyridyl)benzimidazole)][BF₄] | 945850-93-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: [copper(I)(triphenylphosphine)₂₍ 2-(2′-pyridyl)benzimidazole)][BF₄]
• 英文别名: [(2-(pyridin-2-yl)benzimidazole)Cu(PPh₃)₂]BF₄；[Cu(triphenylphosphine)₂(2-(pyridin-2-yl)benzimidazole)]BF₄；[Cu(PPh₃)₂(PmH)]BF₄；copper(1+);2-pyridin-2-yl-1H-benzimidazole;triphenylphosphane;tetrafluoroborate
• CAS: 945850-93-1
• 化学式: BF₄*C₄₈H₃₉CuN₃P₂
• 分子量: 870.156
• InChiKey: WLPCWPOBAVQKNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  10.81
• 重原子数：
  59
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  41.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  [copper(I)(triphenylphosphine)₂₍ 2-(2′-pyridyl)benzimidazole)][BF₄] 在 potassium hydroxide 作用下， 以 甲醇 、 乙腈 为溶剂， 反应 0.33h， 以35%的产率得到
  参考文献：
  名称：

  用于发光二极管的发光阳离子/中性 Cu(I) 配合物：合成、结构表征、DFT 研究和特性

  摘要：

  阳离子和中性单核 Cu(I) 络合物，[Cu(PPh 3 ) 2 (PmH)]BF 4 (1a)，[Cu(DPEphos) (PmH)]BF 4 (2a)，[Cu(Xantphos) (PmH) ]BF 4 (3a)、[Cu(PPh 3 ) 2 (Pm)] (1b)、[Cu(DPEphos) (Pm)] (2b) 和 [Cu(Xantphos) (Pm)] (3b) (PPh 3  = 三苯基膦，DPEphos = 双（2-二苯基膦基苯基）醚，Xantphos = 9，9-二甲基-双（二苯基膦基）氧杂蒽，PmH = 2-（吡啶-2-基）苯并咪唑，Pm=（2-（吡啶-2- yl)benzimidazolate), 已制备并通过 IR, 1 H NMR, 13 C NMR, 31P NMR、XRD、元素分析和X射线晶体结构分析。结构分析表明，每个 Cu(I) 配合物都包含一个四面体 [Cu(NN)

  DOI：

  10.1016/j.orgel.2021.106273
• 作为产物：
  描述：

  tetrakis(acetonitrile)copper(I)tetrafluoroborate 、 2-(2-吡啶)-苯并咪唑 、 三苯基膦 以 二氯甲烷 为溶剂， 以74%的产率得到[copper(I)(triphenylphosphine)₂₍ 2-(2′-pyridyl)benzimidazole)][BF₄]
  参考文献：
  名称：

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

  摘要：

  Two mononuclear and one binuclear Cu(I) complexes that contain imidazole derivative ligands including 2-(2'-pyridyl) imidazole (L1), 2-(2'-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), [Cu-2(L-3)(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. (C) 2012 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.ica.2012.07.020