[Ir(cyclometallated 4,5-diphenyl-2-methyl-thiazole)2(5-nitro-1,10-phenanthroline)][PF6] | 1174520-51-4

• 英文名称: [Ir(cyclometallated 4,5-diphenyl-2-methyl-thiazole)2(5-nitro-1,10-phenanthroline)][PF6]
• CAS: 1174520-51-4
• 化学式: C₄₄H₃₁IrN₅O₂S₂*F₆P
• 分子量: 1063.08
• InChiKey: VKBUYABNRGNCSN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  ammonium hexafluorophosphate 、 [Ir(cyclometallated 4,5-diphenyl-2-methyl-thiazole)2Cl2] 、 5-硝基-1,10-菲咯啉 以 甲醇 、 二氯甲烷 为溶剂， 以77%的产率得到[Ir(cyclometallated 4,5-diphenyl-2-methyl-thiazole)2(5-nitro-1,10-phenanthroline)][PF6]
  参考文献：
  名称：

  The role of 5-R-1,10-phenanthroline (R=CH3, NO2) on the emission properties and second-order NLO response of cationic Ir(III) organometallic chromophores

  摘要：

  [Ir(cyclometallated 4,5-diphenyl-2-methyl-thiazole)(2)(5-R-1, 10-phenanthroline)][PF6] (R = CH3, NO2) complexes were prepared and fully characterized, the structure of the complex with 5-CH3-1, 10-phenanthroline being also determined by X-ray diffraction. The emission properties of both complexes have been investigated and their second-order nonlinear optical (NLO) response has been determined experimentally by the EFISH technique and found to be similar but slightly lower than that of related [Ir(ppy)(2)(5-R-1, 10-phenanthroline)][PF6] (ppy = cyclometallated 2-phenylpyridine), characterized by one of the highest second-order NLO response ever reported for a metal complex. In the complexes, SOS/TDDFT calculations show that the large and negative sign of the measured hyperpolarizability is mainly due to the significant contribution of rather intense MLCT transitions involving the phenanthroline as acceptor ligand. (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.03.051