[Os(CO)3I(3-(trifluoromethyl)-5-(2-pyridyl)pyrazole)(-1H))] | 960114-54-9

• 英文名称: [Os(CO)3I(3-(trifluoromethyl)-5-(2-pyridyl)pyrazole)(-1H))]
• CAS: 960114-54-9
• 化学式: C₁₂H₅F₃IN₃O₃Os
• 分子量: 613.29
• InChiKey: OFDCDNTWILSUFT-UHFFFAOYSA-M

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：

  [Os(CO)3(trifluoroacetate)(3-(trifluoromethyl)-5-(2-pyridyl)pyrazole)(-1H))] 、 sodium iodide 以 甲醇 为溶剂， 生成 [Os(CO)3I(3-(trifluoromethyl)-5-(2-pyridyl)pyrazole)(-1H))]
  参考文献：
  名称：

  Strategic Design and Synthesis of Osmium(II) Complexes Bearing a Single Pyridyl Azolate π-Chromophore:  Achieving High-Efficiency Blue Phosphorescence by Localized Excitation

  摘要：

  We present the strategic design and synthesis of Os(II) complexes bearing a single pyridyl azolate T-chromophore with an aim to attain high efficiency blue phosphorescence by way of localized transition. It turns out that our proposal of localized excitation seems to work well upon anchoring a single)T-chromophore on the Os(II) complexes such that the control of MLCT versus pi pi* (or even LLCT) transitions is more straightforward. Among the titled complexes, [OS(CO)(3)(tfa)(fppz)] (1) and [Os(CO)(3)(tfa)(fbtz)] (5) (tfa = trifluoroacetate, (fppz)H = 3-(trifluoromethyl)5-(2-pyridyl)pyrazole, and (fbtz)H = 3-(trifluoromethyl)-5-(4-tert-butyl-2-pyridyl)-1,2,4-triazole) give the anticipated blue phosphorescence with efficiencies of 0.26 (lambda(max) = 460 nm) and 0.27 (lambda(max) = 450 nm), respectively. For their halide analogues [Os(CO)(3)(X)(fppz)] (2, X = Cl; 3, X Br; 4, X = 1) and phosphine-substituted isomeric derivatives [Os(tfa)(fppz)(PPh2Me)(2)(CO)] (6-8), the localization of the excitation energy seems to populate at certain vibrational modes with weak bonding strength and hence an associated shallow potential energy surface to induce a facile radiationless transition. Furthermore, their ancillary ligands play an important role in fine-tuning not only the energy gap but also the emission intensity, i.e., in manifesting the radiationless transition pathways. Our results clearly show that there is always a tradeoff upon varying the parameters in an aim to optimize the hue and efficiency of phosphorescence toward blue.

  DOI：

  10.1021/ic7015269