1,2-bis[2-(pyridin-4-yl)ethynyl]benzene | 168289-76-7

• 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: 1,2-bis[2-(pyridin-4-yl)ethynyl]benzene
• 英文别名: 1,2-bis(4-ethynylpyridyl)benzene；Bis(4-pyridylethynyl)benzene；4-[2-[2-(2-pyridin-4-ylethynyl)phenyl]ethynyl]pyridine
• CAS: 168289-76-7
• 化学式: C₂₀H₁₂N₂
• 分子量: 280.329
• InChiKey: RFTKOQJMASZKDK-UHFFFAOYSA-N

物化性质

• 熔点：
  92-93 °C
• 沸点：
  501.6±35.0 °C(Predicted)
• 密度：
  1.23±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  25.8
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1,2-bis[2-(pyridin-4-yl)ethynyl]benzene 、 palladium (II) nitrate 以 氘代乙腈 为溶剂， 以99%的产率得到
  参考文献：
  名称：

  Solvato控制的Pd3L6和Pd4L8协调“框”的装配。

  摘要：

  DOI：

  10.1002/anie.200605084
• 作为产物：
  描述：

  4-ethynylpyridine hydrochloride 、 1,2-二溴苯 在 二(氰基苯)二氯化钯 copper(l) iodide 、 三叔丁基膦 、 二异丙胺 作用下， 以 1,4-二氧六环 、 正己烷 为溶剂， 反应 12.0h， 以92%的产率得到1,2-bis[2-(pyridin-4-yl)ethynyl]benzene
  参考文献：
  名称：

  Solvato控制的Pd3L6和Pd4L8协调“框”的装配。

  摘要：

  DOI：

  10.1002/anie.200605084

文献信息

• Preparation, Characterization, and X-ray Crystal Structures of Helical and Syndiotactic Zinc-Based Coordination Polymers
  作者：William W. Ellis、Marion Schmitz、Atta A. Arif、Peter J. Stang

  DOI：10.1021/ic991315m

  日期：2000.6.1

  helical structure in the solid state [monoclinic space group P2(1)/n; a = 11.0374(3) A, b = 24.2179(10) A, c = 14.3970(4) A, beta = 92.880(2) degrees; Z = 4]. The latter polymer, ((facac)2Zn.2)n, adopts a syndiotactic structure in the solid state [monoclinic space group P2(1)/n; a = 9.1344(1) A, b = 21.7985(5) A, c = 16.0322(4) A, beta = 99.6680(11) degrees; Z = 4]. The solution structures of the corresponding

  （facac）2Zn.2H2O（facac = 1,1,1,5,5,5-六氟乙酰丙酮）与2,5-双（4-乙炔基吡啶基）呋喃（1）和1,2-双（4-乙炔基吡啶基）苯（2）结晶后生成配位聚合物。前一种聚合物（（facac）2Zn.1）n在固态下具有等规螺旋结构[单斜空间群P2（1）/ n; a = 11.0374（3）A，b = 24.2179（10）A，c = 14.3970（4）A，β= 92.880（2）度；Z = 4]。后者的聚合物（（facac）2Zn.2）n在固态时为间同结构[单斜空间群P2（1）/ n; a = 9.1344（1）A，b = 21.7985（5）A，c = 16.0322（4）A，beta = 99.6680（11）度; Z = 4]。相应的低聚物的溶液结构已通过低温1H和19F NMR光谱进行了研究。使用片段[（+）-tfc] 2 Zn（（+）-tfc = 3-
• Di-, Tri-, and Tetranucleating Pyridyl Ligands Which Facilitate Multicenter Magnetic Exchange between Paramagnetic Molybdenum Centers
  作者：Angelo J. Amoroso、Alexander M. W. Cargill Thompson、John P. Maher、Jon A. McCleverty、Michael D. Ward

  DOI：10.1021/ic00123a017

  日期：1995.9

  Two series of di-, tri- and tetranucleating bridging ligands have been prepared comprising 4-pyridyl binding sites radiating out from a central aromatic core, linked by ethenyl (series A) or ethynyl (series B) conjugated spacers. All of the ligands were prepared by a simple one-pot Heck coupling reaction between 4-vinylpyridine (series A) or 4-ethynylpyridine (series B) and the appropriate polybromobenzene. Complexes with these ligands were prepared by attachment of paramagnetic Mo(NO)Tp*Cl} fragments to some or all of the pyridyl binding sites of the ligands. Electrochemical studies showed that (i) the redox splitting Delta E(1/2) between the 17-electron/18-electron couples of the Mo centers varies with the substitution pattern of the bridging ligand, such that ortho and para relationships between two Mo(NO)Tp*Cl} fragments result in stronger interactions than a meta relationship and that (ii) ligand series A, with ethenyl spacers between the pyridyl termini and the central aromatic ring, gives slightly stronger electrochemical interactions than does ligand series B, which contains ethynyl spacers. EPR spectra showed that in all complexes of nuclearity two or more, magnetic exchange between the unpaired electrons is occurring; i.e., all unpaired electrons apparently couple to all molybdenum nuclei. The triangular trinuclear complexes and rectangular tetranuclear complexes represent the first examples of well-defined complexes where multicenter magnetic exchange is unequivocally apparent from the EPR spectra.