4'-(4-(4-dimethylaminostyryl-4-pyrimidiniumyl)methylphenyl)-2,2':6',2''-terpyridine bromide | 1184872-30-7

• 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: 4'-(4-(4-dimethylaminostyryl-4-pyrimidiniumyl)methylphenyl)-2,2':6',2''-terpyridine bromide
• CAS: 1184872-30-7
• 化学式: Br*C₃₇H₃₂N₅
• 分子量: 626.599
• InChiKey: ABYJLQDUECKYIF-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  4.45
• 重原子数：
  43.0
• 可旋转键数：
  8.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  45.79
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  zinc(II) chloride dihydrate 、 4'-(4-(4-dimethylaminostyryl-4-pyrimidiniumyl)methylphenyl)-2,2':6',2''-terpyridine bromide 以 乙醇 为溶剂， 以93%的产率得到[Zn(4'-(4-(4-dimethylaminostyryl-4-pyrimidiniumyl)methylphenyl)-2,2':6',2''-terpyridine)Cl3]
  参考文献：
  名称：

  Electrochemical, Linear Optical, and Nonlinear Optical Properties and Interpretation by Density Functional Theory Calculations of (4-N,N-Dimethylaminostyryl)-Pyridinium Pendant Group Associated with Polypyridinic Ligands and Respective Multifunctional Metal Complexes (Ru^II or Zn^II)

  摘要：

  The synthesis, linear optical and nonlinear optical properties, as well as the electrochemical behavior of a series of proligands containing the 4-(4-N,N-dimethylaminostyryl)-1-methyl pyridinium (DASD(+)) group as a push-pull moiety covalently linked to terpyridine or bipyridine as chelating ligands are reported in this full paper. The corresponding multifunctional Ru-II and Zn-II complexes were prepared and investigated. The structural, electronic, and optical properties of the pro-ligands and the ruthenium complexes were investigated using density functional theory (DFT) and time-dependent (TD) DFT calculations. A fairly good agreement was observed between the experimental and the calculated electronic spectra of the pro-ligands and their corresponding ruthenium complexes. A quenching of luminescence was evidenced in all ruthenium complexes compared with the free pro-ligands but even the terpyridine-functionalized metal complexes exhibited detectable luminescence at room temperature. Second order nonlinear optical (NLO) measurements were performed by Harmonic Light Scattering and the contribution of the DASP(+) moieties (and their relative ordering) and the metal-polypyridyl core need to be considered to explain the nonlinear optical properties of the metal complexes.

  DOI：

  10.1021/ic900060d