[Ir(benzyl diphenylphosphine(-1H))2(3-trifluoromethyl-5-(2-pyridyl)pyrazolato)] | 1034708-56-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: [Ir(benzyl diphenylphosphine(-1H))2(3-trifluoromethyl-5-(2-pyridyl)pyrazolato)]
• 英文别名: [Ir(bdp)2(fppz)]
• CAS: 1034708-56-9；1182732-97-3
• 化学式: C₄₇H₃₇F₃IrN₃P₂
• 分子量: 954.994
• InChiKey: YELAHBRCEXNNFJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  [Ir(benzyldiphenylphosphine)(benzyldiphenylphosphine(1-))(5-pyridyl-3-trifluoromethyl-1H-pyrazole)Cl] 在 silver trifluoromethanesulfonate 作用下， 以 乙二醇甲醚 为溶剂， 以33%的产率得到[Ir(benzyl diphenylphosphine(-1H))2(3-trifluoromethyl-5-(2-pyridyl)pyrazolato)]
  参考文献：
  名称：

  Mechanistic Investigation of Improved Syntheses of Iridium(III)-Based OLED Phosphors

  摘要：

  Treatment of [IrCl3(tht)(3)] (tht = tetrahydrothio-phene) with a stoichiometric amount of PPh3 gave the monosubstitution product [Ir(tht)(2)(PPh3)Cl-3] (5), whose synthesis, particularly that leading to the effective preparation of QLED phosphors, was studied and optimized to achieve the best product yields. Thus, the independent treatment of 5 with 2,4-difluorophenylpyridine (dfppyH) or with variable amounts of benzyldiphenylphosphine (bdpH) gave rise to the formation of the cyclometalation products [Ir(dfppy)(tht)(PPh3)Cl-2) (7), [Ir(bdp)(bdpH)(tht)Cl-2] (8), and [Ir(bdp)(PPh3)(tht)Cl-2] (10), depending on the stoichiometry and conditions employed. Upon further treatment with 5-pyridy1-3-trifluoromethyl-1H-pyrazole (fppzH), these Ir(III) complexes 7, 8, and 10 were capable of yielding the phosphors [Ir(dfppy)(fppz)(2)] (1), [Ir(bdp)(2)(fppz)] (4), and [Ir(bdP)(fPPz)(2)] (2), respectively. The general mechanism en route to their formation was studied and discussed.

  DOI：

  10.1021/om300325y

文献信息

• Authentic-Blue Phosphorescent Iridium(III) Complexes Bearing Both Hydride and Benzyl Diphenylphosphine; Control of the Emission Efficiency by Ligand Coordination Geometry
  作者：Yuan-Chieh Chiu、Chen-Huey Lin、Jui-Yi Hung、Yun Chi、Yi-Ming Cheng、Kang-Wei Wang、Min-Wen Chung、Gene-Hsiang Lee、Pi-Tai Chou

  DOI：10.1021/ic900607s

  日期：2009.9.7

  Sequential treatment of IrCl(3 center dot)nH(2)O with 2 equiv of benzyl diphenylphosphine (bdpH) and then 1 equiv of 3-trifluoromethyl-5-(2-pyridyl) pyrazole (fppzH) in 2-methoxyethanol gave formation to three isomeric complexes with formula [Ir(bdp)(fppz)(bdpH)H] (1-3). Their molecular structures were established by single crystal X-ray diffraction studies, showing existence of one monodentate phosphine bdpH, one terminal hydride, a cyclometalated bdp chelate, and a fppz chelate. Variation of the metal-ligand bond distances showed good agreement with those predicted by the trans effect. Raman spectroscopic analyses and the corresponding photophysical data are also recorded and compared. Among all isomers complex 1 showed the worst emission efficiency, while complexes 2 and 3 exhibited the greatest luminescent efficiency in solid state and in degassed CH2Cl2 solution at room temperature, respectively. This structural relationship could be due to the simultaneously weakened hydride and the monodentate bdpH bonding that are destabilized by the trans-pyrazolate anion and cyclometalated benzyl group, respectively.