Ir(2-phenylpyridine)2(C5H4NCONC6H4NO2) | 1313610-43-3

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: Ir(2-phenylpyridine)2(C5H4NCONC6H4NO2)
• CAS: 1313610-43-3
• 化学式: C₃₄H₂₄IrN₅O₃
• 分子量: 742.816
• InChiKey: PVICYXUBMUNCCA-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：

  [iridium(III)(μ-chloro)(2-phenylpyridine)2]2 、 N-(4-nitrophenyl)picolinamide 在 Na methoxide 作用下， 以 二氯甲烷 为溶剂， 以68%的产率得到Ir(2-phenylpyridine)2(C5H4NCONC6H4NO2)
  参考文献：
  名称：

  Cyclometalated Ir(III) complexes containing N-aryl picolinamide ancillary ligands

  摘要：

  The reaction of the cyclometalated chloro-bridged iridium(III) dimer, [(ppy)(2) Ir(mu-Cl)](2) (ppy - 2-phenyl pyridine) with N-aryl picolinamides (LH, LH-NO2, LH-CH3, LH-I, LH-F) resulted in the formation of neutral heteroleptic complexes [Ir(ppy)(2)L] (1), [Ir(ppy)(2)L-NO2](2), [Ir(ppy)(2)L-CH3](3), [Ir(ppy)(2)L-Cl](4) and [Ir(ppy)(2)L-F] (5). These complexes contain a six-coordinate iridium with a 2C, 4N coordination environment. The N-aryl picolinamide ligands are deprotonated during complexation and the resulting amidates bind to iridium in a chelating manner (N, N). Optical spectroscopic studies revealed that the complexes 1-5 exhibited intense pi ->pi* absorptions in the ultraviolet region. In addition low energy transitions due to (MLCT)-M-1, (LLCT)-L-1 and (MLCT)-M-3 are also seen. The emission spectra of 1-5, upon excitation at 450 nm, show a single emission with a lambda(max) around 5-3 nm. The lifetimes of this emission are in between 7.4 and 9.6 mu s while the quantum yields are quite high and range from 0.2 to 0.5. Based on density functional theory (DFT) calculations on 1 and 3, the three highest occupied orbitals are composed of ligand pi orbitals mixed with Ir-d orbitals while the three lowest unoccupied orbitals are mostly pi orbitals of the ligands. From the time dependent DFT calculations it is revealed that the lowest energy electronic singlet and triplet excitations are a mixture of MLCT and LLCT. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2011.04.011