1,3,6,8-tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene | 1313017-28-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 芘
• 英文名称: 1,3,6,8-tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene
• 英文别名: ttapyr；1-Butyl-4-[3,6,8-tris(1-butyltriazol-4-yl)pyren-1-yl]triazole；1-butyl-4-[3,6,8-tris(1-butyltriazol-4-yl)pyren-1-yl]triazole
• CAS: 1313017-28-5
• 化学式: C₄₀H₄₆N₁₂
• 分子量: 694.886
• InChiKey: SNKLROUHTJNVJU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  52
• 可旋转键数：
  16
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  123
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  六氟磷酸钾 、 Ru(tpy)(Cl)₃ 、 1,3,6,8-tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene 在 CF₃SO₃Ag 作用下， 以 N,N-二甲基甲酰胺 、 丙酮 、 叔丁醇 为溶剂， 以45%的产率得到[(2,2':6',2''-terpyridine)Ru(1,3,6,8-tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene(-2H))Ru(2,2':6',2''-terpyridine)](PF6)2
  参考文献：
  名称：

  Electronic Coupling between Two Cyclometalated Ruthenium Centers Bridged by 1,3,6,8-Tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene

  摘要：

  A new bridging ligand 1,3,6,8-tetralcis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene (ttapyr) was designed and synthesized by "dick" chemistry. This ligand was used to construct a linear dimetallic biscyclometalated Ru(II) complex [(tpy)Ru(ttapyr)Ru(tpy)](2+) and a monometallic complex [(tpy)Ru(ttapyr)](+), where tpy is 2,2':6',2"-terpyridine. The electronic properties of these complexes were studied and compared by electrochemical and spectroscopic methods with the aid of DFT calculations. One-electron oxidation of [(tpy)Ru(ttapyr)Ru(tpy)](3+) with cerium ammonium nitrate produced a mixed-valent complex [(tpy)Ru(ttapyr)Ru(tpy)](3+). The intramolecular electronic coupling between individual metal centers was quantified by the intervalence charge transfer transition analysis. Mixed-valent complex [(tpy)Ru(ttapyr)Ru(tpy)](3+) exhibits a metal-centered rhombic EPR signal at 77 K with an average g factor of 2.203.

  DOI：

  10.1021/ic2005776
• 作为产物：
  描述：

  1,3,6,8-四乙炔基芘 、 n-butylazide 在 copper(ll) sulfate pentahydrate 、 sodium ascorbate 作用下， 以 四氢呋喃 、 水 为溶剂， 反应 12.0h， 以92%的产率得到1,3,6,8-tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene
  参考文献：
  名称：

  Electronic Coupling between Two Cyclometalated Ruthenium Centers Bridged by 1,3,6,8-Tetrakis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene

  摘要：

  A new bridging ligand 1,3,6,8-tetralcis(1-butyl-1H-1,2,3-triazol-4-yl)pyrene (ttapyr) was designed and synthesized by "dick" chemistry. This ligand was used to construct a linear dimetallic biscyclometalated Ru(II) complex [(tpy)Ru(ttapyr)Ru(tpy)](2+) and a monometallic complex [(tpy)Ru(ttapyr)](+), where tpy is 2,2':6',2"-terpyridine. The electronic properties of these complexes were studied and compared by electrochemical and spectroscopic methods with the aid of DFT calculations. One-electron oxidation of [(tpy)Ru(ttapyr)Ru(tpy)](3+) with cerium ammonium nitrate produced a mixed-valent complex [(tpy)Ru(ttapyr)Ru(tpy)](3+). The intramolecular electronic coupling between individual metal centers was quantified by the intervalence charge transfer transition analysis. Mixed-valent complex [(tpy)Ru(ttapyr)Ru(tpy)](3+) exhibits a metal-centered rhombic EPR signal at 77 K with an average g factor of 2.203.

  DOI：

  10.1021/ic2005776