3-tert-butyl-5-(1-isoquinolinyl)-1,2,4-triazole | 1181864-38-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 3-tert-butyl-5-(1-isoquinolinyl)-1,2,4-triazole
• 英文别名: 5-(1-isoquinolyl)-3-tert-butyl-1,2,4-triazole；iqbtzH；1-(5-tert-butyl-1H-1,2,4-triazol-3-yl)isoquinoline
• CAS: 1181864-38-9
• 化学式: C₁₅H₁₆N₄
• 分子量: 252.319
• InChiKey: SGJQHEOGWZTFMN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  54.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  [Os(CO)3(trifluoroacetate)2] 、 3-tert-butyl-5-(1-isoquinolinyl)-1,2,4-triazole 以 甲苯 为溶剂， 以70%的产率得到[Os(CO)3(3-tert-butyl-5-(1-isoquinolinyl)-1,2,4-triazolate)(trifluoroacetate)]
  参考文献：
  名称：

  将高度电子激发的能量收集到三重流形中：Os(II) 和 Ag(I) 配合物中的状态相关的系统间穿越率

  摘要：

  一系列新合成的 Os(II) 和 Ag(I) 配合物表现出磷光强度与激发波长相关的荧光强度的显着比率变化。这种现象与凝聚相光物理学中通常观察到的现象形成鲜明对比。虽然标题复合物的单线态到三线态系统间交叉（ISC）异常缓慢，在最低电子激发态（S（1）→T（1））下接近数百皮秒，但更高的电子激发导致大大加速ISC (10(11)-10(12) s(-1))，与内部转换和/或振动弛豫竞争，如在重过渡金属配合物中常见的那样。该机制通过对标题配合物在 S(1) 状态中可忽略不计的金属 d 轨道贡献来合理化。反过来，高位激发态中显着的配体到金属电荷转移特性极大地增强了自旋轨道耦合，从而提高了 ISC 速率。最终结果是收获了朝向三重态的高电子激发能量，从而增强了磷光。

  DOI：

  10.1021/ja2107788

文献信息

• Heteroleptic Ir(<scp>iii</scp>) complexes containing both azolate chromophoric chelate and diphenylphosphinoaryl cyclometalates; Reactivities, electronic properties and applications
  作者：Chen-Huey Lin、Yun Chi、Min-Wen Chung、Yi-Ju Chen、Kang-Wei Wang、Gene-Hsiang Lee、Pi-Tai Chou、Wen-Yi Hung、Hao-Chih Chiu

  DOI：10.1039/c0dt00966k

  日期：——

  The synthesis of a new family of octahedral Ir(III) complexes with dual cyclometalating phosphine chelates, namely: 1-(diphenylphosphino)naphthalene (dpnaH) and isoquinoline (dppiH), is reported. Two series of intermediate complexes, [Ir(dpna)(tht)2Cl2] (1), [Ir(dpna)2(OAc)] (2), [Ir(dppiH)(dppi)Cl2] (3) and [Ir(dppi)2(OAc)] (4), which can be classified by the coexistence of either a pair of cis-chlorides

  具有双环金属化膦螯合物的八面体Ir（III）配合物的新家族的合成，即：1-（二苯基膦基）萘 （dpnaH）和 异喹啉（DPPiH），报告。两个系列的中间体配合物[Ir（dpna）（THT）2 Cl 2 ]（1），[Ir（dpna）2（OAc）]（2），[Ir（DPPiH）（DPPi）Cl 2 ]（3）和物[Ir（DPPI）2（OAc）]（4），其可通过一对的共存被分类顺式-氯化物或单乙酸酯螯合物，从治疗的膦与[得到的IrCl 3（THT）3 ]（THT =四氢噻吩）。该原位生成的络合物乙酸2和4可以与azolate螯合物，即反应：5-（2-吡啶基）-3-三氟甲基吡唑（fppzH）和5-（1-异喹啉基）-3-叔丁基-1,2,4-三唑（iqbtzH），以提供一系列新的发光络合物[Ir（dpna）2（fppz）]（5a和5b），[Ir（dpna）2（iqbtz）]（6a和6b），[Ir（DPPi
• Emissive transition-metal complexes with both carbon-phosphorus ancillary and chromophoric chelates, synthetic method of preparing the same and phosphorescent organic light emitting diode thereof
  申请人：Chi Yun

  公开号：US20090209756A1

  公开（公告）日：2009-08-20

  The present invention discloses a phosphorescent tris-chelated transition metal complex comprising i) two identical carbon-nitrogen (ĈN) or nitrogen-nitrogen (N̂N) chromophoric ligands being incorporated into a coordination sphere thereof with a transition metal, and one carbon-phosphorus (ĈP) chelate being incorporated into the coordination sphere; or ii) one carbon-nitrogen (ĈN) or nitrogen-nitrogen (N̂N) chromophoric ligand forming a coordination sphere thereof with a transition metal, and two identical carbon-phosphorus (ĈP) chelates being incorporated into the coordination sphere, wherein the metal is iridium, platinum, osmium or ruthenium, and the chromophoric ligands possess a relatively lower energy gap in comparison with that of the non-chromophoric chelate, the latter afforded an effective barrier for inhibiting the ligand-to-ligand charge transfer process, so that bright phosphorescence can be observed. The architecture and energy gap of the present molecular designs are suitable for generation of high efficiency blue, green and even red emissions.
• EMISSIVE TRANSITION-METAL COMPLEXES WITH BOTH CARBON-PHOSPHORUS ANCILLARY AND CHROMOPHORIC CHELATES, SYNTHETIC METHOD OF PREPARING THE SAME AND PHOSPHORESCENT ORGANIC LIGHT EMITTING DIODE THEREOF
  申请人：CHI Yun

  公开号：US20130005975A1

  公开（公告）日：2013-01-03

  The present invention provides a phosphorescent tris-chelated transition metal complex having one carbon-nitrogen (ĈN) or nitrogen-nitrogen (N̂N) chromophoric ligand forming a coordination sphere thereof with a transition metal, and two identical carbon-phosphorus (ĈP) chelates being incorporated into the coordination sphere, wherein the metal is iridium, platinum, osmium or ruthenium, and the chromophoric ligands possess a relatively lower energy gap in comparison with that of the non-chromophoric chelate, the latter afforded an effective barrier for inhibiting the ligand-to-ligand charge transfer process, so that bright phosphorescence can be observed. The architecture and energy gap of the present molecular designs are suitable for generation of high efficiency blue, green and even red emissions.
• US8288543B2
  申请人：——

  公开号：US8288543B2

  公开（公告）日：2012-10-16
• US8557988B2
  申请人：——

  公开号：US8557988B2

  公开（公告）日：2013-10-15