| 1319745-38-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 双噻吩和低聚噻吩
• CAS: 1319745-38-4
• 化学式: C₃₄H₃₇IS₄
• 分子量: 700.836
• InChiKey: WDMHCKGRNNEGHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.45
• 重原子数：
  39.0
• 可旋转键数：
  14.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  4-[4-[(4-Ethynylphenyl)-bis(4-pyridin-4-ylphenyl)methyl]phenyl]pyridine 、 在 bis-triphenylphosphine-palladium(II) chloride 、 copper(l) iodide 、 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以286 mg的产率得到4-[4-[[4-[2-[4-Hexyl-5-[5-[5-(3-hexyl-5-phenylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]ethynyl]phenyl]-bis(4-pyridin-4-ylphenyl)methyl]phenyl]pyridine
  参考文献：
  名称：

  Nature of Electron Transport by Pyridine-Based Tripodal Anchors: Potential for Robust and Conductive Single-Molecule Junctions with Gold Electrodes

  摘要：

  We have designed and synthesized a pyridine-based tripodal anchor unit to construct a single-molecule junction with a gold electrode. The advantage of tripodal anchoring to a gold surface was unambiguously demonstrated by cyclic voltanunetry measurements. X-ray photoelectron spectroscopy measurements indicated that the A orbital of pyridine contributes to the physical adsorption of the tripodal anchor unit to the gold surface, The conductance of a single-molecule junction that consists of the tripodal anchor and diphenyl acetylene was measured by modified scanning tunneling microscope techniques and successfully determined to be 5 +/- 1 x 10(-4) G(0.) Finally, by analyzing the transport mechanism based on ab initio calculations, the participation of the pi orbital of the anchor moieties was predicted. The tripodal structure is expected to form a robust junction, and pyridine is predicted to achieve pi-channel electric transport.

  DOI：

  10.1021/ja109577f
• 作为产物：
  描述：

  4T-Ph 在 正丁基锂 、 碘 作用下， 以 四氢呋喃 、 正己烷 为溶剂， 反应 0.5h， 以95%的产率得到
  参考文献：
  名称：

  Nature of Electron Transport by Pyridine-Based Tripodal Anchors: Potential for Robust and Conductive Single-Molecule Junctions with Gold Electrodes

  摘要：

  We have designed and synthesized a pyridine-based tripodal anchor unit to construct a single-molecule junction with a gold electrode. The advantage of tripodal anchoring to a gold surface was unambiguously demonstrated by cyclic voltanunetry measurements. X-ray photoelectron spectroscopy measurements indicated that the A orbital of pyridine contributes to the physical adsorption of the tripodal anchor unit to the gold surface, The conductance of a single-molecule junction that consists of the tripodal anchor and diphenyl acetylene was measured by modified scanning tunneling microscope techniques and successfully determined to be 5 +/- 1 x 10(-4) G(0.) Finally, by analyzing the transport mechanism based on ab initio calculations, the participation of the pi orbital of the anchor moieties was predicted. The tripodal structure is expected to form a robust junction, and pyridine is predicted to achieve pi-channel electric transport.

  DOI：

  10.1021/ja109577f