4'-(4-[4-(1H-[1,2,4]-triazolyl)styryl]phenyl)-2,2':6',2''-terpyridine | 1401108-50-6

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: 4'-(4-[4-(1H-[1,2,4]-triazolyl)styryl]phenyl)-2,2':6',2''-terpyridine
• 英文别名: 2,6-dipyridin-2-yl-4-[4-[(E)-2-[4-(1,2,4-triazol-1-yl)phenyl]ethenyl]phenyl]pyridine
• CAS: 1401108-50-6
• 化学式: C₃₁H₂₂N₆
• 分子量: 478.556
• InChiKey: DUGYLDPSYYECGY-BQYQJAHWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.4
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4'-(4-[4-(1H-[1,2,4]-triazolyl)styryl]phenyl)-2,2':6',2''-terpyridine 在 mercury(II) iodide 作用下， 以 甲醇 、 氯仿 为溶剂， 以75%的产率得到
  参考文献：
  名称：

  New five-coordinated mercury (II) dyes based on a novel 2,2′:6′,2″-terpyridine ligand: Structures, photophysical properties and DFT calculations to evaluate the halogen effect on the two-photon absorption

  摘要：

  A simple D-pi-A type ligand (L: 4 '-(4-[4-(1H-[1,2,4]-triazolyl)styryl]phenyl)-2,2':6',2 ''-terpyridine) was designed and synthesized, which reacted with HgX2 (X = Cl, Br, I, SCN) yielding a series of uncommon five-coordinated mercury (II) complexes (Dyes 1-4). The ligand and Dye 4 were characterized by single crystal X-ray diffraction determination. Linear and nonlinear optical properties of the ligand and dyes were exhibited. Experimental results revealed that the two-photon absorption (TPA) cross-sections of the four dyes are considerably larger than that of the ligand. Density function theory (DFT) calculations performed on Dyes 1-4 showed that the halogens affect the accepting capability of the complexed metal due to different electron inductive effects, which finally influence the TPA cross-section values. (c) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.dyepig.2012.07.005
• 作为产物：
  描述：

  4-(2,2':6',2"-terpyridyl-4')-benzyltriphenylphosphonium bromide 、 4-(1-1,2,4-三唑基)苯甲醛 以 neat (no solvent, solid phase) 为溶剂， 以78.1%的产率得到4'-(4-[4-(1H-[1,2,4]-triazolyl)styryl]phenyl)-2,2':6',2''-terpyridine
  参考文献：
  名称：

  New five-coordinated mercury (II) dyes based on a novel 2,2′:6′,2″-terpyridine ligand: Structures, photophysical properties and DFT calculations to evaluate the halogen effect on the two-photon absorption

  摘要：

  A simple D-pi-A type ligand (L: 4 '-(4-[4-(1H-[1,2,4]-triazolyl)styryl]phenyl)-2,2':6',2 ''-terpyridine) was designed and synthesized, which reacted with HgX2 (X = Cl, Br, I, SCN) yielding a series of uncommon five-coordinated mercury (II) complexes (Dyes 1-4). The ligand and Dye 4 were characterized by single crystal X-ray diffraction determination. Linear and nonlinear optical properties of the ligand and dyes were exhibited. Experimental results revealed that the two-photon absorption (TPA) cross-sections of the four dyes are considerably larger than that of the ligand. Density function theory (DFT) calculations performed on Dyes 1-4 showed that the halogens affect the accepting capability of the complexed metal due to different electron inductive effects, which finally influence the TPA cross-section values. (c) 2012 Published by Elsevier Ltd.

  DOI：

  10.1016/j.dyepig.2012.07.005