N-[[[6-[N'-(adamantane-1-carbonylamino)carbamimidoyl]pyridin-2-yl]-aminomethylidene]amino]adamantane-1-carboxamide | 1316856-65-1

• 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: N-[[[6-[N'-(adamantane-1-carbonylamino)carbamimidoyl]pyridin-2-yl]-aminomethylidene]amino]adamantane-1-carboxamide
• CAS: 1316856-65-1
• 化学式: C₂₉H₃₉N₇O₂
• 分子量: 517.674
• InChiKey: WOCTZSYKKUNRPB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.69
• 拓扑面积：
  148
• 氢给体数：
  4
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N-[[[6-[N'-(adamantane-1-carbonylamino)carbamimidoyl]pyridin-2-yl]-aminomethylidene]amino]adamantane-1-carboxamide 以 乙二醇 为溶剂， 反应 2.0h， 以85%的产率得到2,6-bis{3-[adamantan-1-yl]-1H-1,2,4-triazol-5-yl}pyridine
  参考文献：
  名称：

  Controlling Aggregation in Highly Emissive Pt(II) Complexes Bearing Tridentate Dianionic N^∧N^∧N Ligands. Synthesis, Photophysics, and Electroluminescence

  摘要：

  Neutral Pt(II) complexes bearing tridentate dianionic 2,6-bis(1H-1,2,4-triazol-5-yl)pyridine and ancillary alkyl-substituted pyridine ligands have been synthesized and characterized. They show bright green emission, reaching 73% photoluminescence quantum yield in deareated chloroform solution, which can be assigned to a predominantly metal-perturbed ligand-centered phosphorescence. We have followed two strategies to preserve the spectral purity of the monomeric species by varying the substituents on the chromophoric or on the ancillary ligands. However, variations in the substitution patterns only modestly affected the radiative and radiationless deactivation rate constants of the monomers. Photophysical and electrochemical properties have been measured for all the complexes and correlated with calculations using time-dependent density functional theory. The electroluminescence spectra of the brightest, nonaggregating derivative showed a better color purity than that of iridium(III) tris(phenylpyridine), thus proving that aggregation was hindered in a running electroluminescent device.

  DOI：

  10.1021/cm2010902
• 作为产物：
  描述：

  2,6-吡啶二甲腈 在 sodium carbonate 、 一水合肼 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 N-[[[6-[N'-(adamantane-1-carbonylamino)carbamimidoyl]pyridin-2-yl]-aminomethylidene]amino]adamantane-1-carboxamide
  参考文献：
  名称：

  Controlling Aggregation in Highly Emissive Pt(II) Complexes Bearing Tridentate Dianionic N^∧N^∧N Ligands. Synthesis, Photophysics, and Electroluminescence

  摘要：

  Neutral Pt(II) complexes bearing tridentate dianionic 2,6-bis(1H-1,2,4-triazol-5-yl)pyridine and ancillary alkyl-substituted pyridine ligands have been synthesized and characterized. They show bright green emission, reaching 73% photoluminescence quantum yield in deareated chloroform solution, which can be assigned to a predominantly metal-perturbed ligand-centered phosphorescence. We have followed two strategies to preserve the spectral purity of the monomeric species by varying the substituents on the chromophoric or on the ancillary ligands. However, variations in the substitution patterns only modestly affected the radiative and radiationless deactivation rate constants of the monomers. Photophysical and electrochemical properties have been measured for all the complexes and correlated with calculations using time-dependent density functional theory. The electroluminescence spectra of the brightest, nonaggregating derivative showed a better color purity than that of iridium(III) tris(phenylpyridine), thus proving that aggregation was hindered in a running electroluminescent device.

  DOI：

  10.1021/cm2010902

文献信息

• Controlling Aggregation in Highly Emissive Pt(II) Complexes Bearing Tridentate Dianionic N^∧N^∧N Ligands. Synthesis, Photophysics, and Electroluminescence
  作者：Mathias Mydlak、Matteo Mauro、Federico Polo、Michael Felicetti、Jens Leonhardt、Gerhard Diener、Luisa De Cola、Cristian A. Strassert

  DOI：10.1021/cm2010902

  日期：2011.8.23

  Neutral Pt(II) complexes bearing tridentate dianionic 2,6-bis(1H-1,2,4-triazol-5-yl)pyridine and ancillary alkyl-substituted pyridine ligands have been synthesized and characterized. They show bright green emission, reaching 73% photoluminescence quantum yield in deareated chloroform solution, which can be assigned to a predominantly metal-perturbed ligand-centered phosphorescence. We have followed two strategies to preserve the spectral purity of the monomeric species by varying the substituents on the chromophoric or on the ancillary ligands. However, variations in the substitution patterns only modestly affected the radiative and radiationless deactivation rate constants of the monomers. Photophysical and electrochemical properties have been measured for all the complexes and correlated with calculations using time-dependent density functional theory. The electroluminescence spectra of the brightest, nonaggregating derivative showed a better color purity than that of iridium(III) tris(phenylpyridine), thus proving that aggregation was hindered in a running electroluminescent device.