1-(2-nitrothien-5-yl)-2-(5-ethynylthien-2-yl)-(E)-ethene | 206768-44-7

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1-(2-nitrothien-5-yl)-2-(5-ethynylthien-2-yl)-(E)-ethene
• 英文别名: (E)-1-(5-ethynyl-2-thienyl)-2-(5-nitro-2-thienyl)ethylene；2-ethynyl-5-[(E)-2-(5-nitrothiophen-2-yl)ethenyl]thiophene
• CAS: 206768-44-7
• 化学式: C₁₂H₇NO₂S₂
• 分子量: 261.325
• InChiKey: OZRVRNPJEDCZDK-AATRIKPKSA-N

物化性质

• 沸点：
  428.4±45.0 °C(Predicted)
• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.87
• 重原子数：
  17.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  43.14
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  二(三苯基膦)环戊二烯基氯化钌(II) 、 1-(2-nitrothien-5-yl)-2-(5-ethynylthien-2-yl)-(E)-ethene 在 NH₄PF₆ 、 NEt₃ 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 以74%的产率得到Ru(CCC4H2S-(E)-CH=CH-C4H2SNO2)(PPh3)2(η(5)-C5H5)
  参考文献：
  名称：

  Syntheses and Second-Order Optical Nonlinearity of Ruthenium σ-Acetylides with an End-Capping Organic Electron Acceptor and Thienyl Entity in the Conjugation Chain

  摘要：

  Ruthenium sigma-acetylides with an end-capping organic electron acceptor and thienyl entity in the conjugation chain, Ru(C=C-Y)(PPh3)(2)(eta(5)-C5H5) (Y = th-CHO, th-CH=C(CN)(2), th(E)-CH=CH-th-CHO, th-(E)-CH=CH-th-CH=C(CN)(2), C6H4-(E)-CH=CH-th-NO2, th-(E)-CH=CHC6H4-4-NO2, C6H4C=C-th-NO2, th-(E)-CH=CH-th-CH=CHC6H4-4-NO2, C6H4N=C(H)-th-NO2, th-(E)-CH=CHC5H4N+Me, th-C=CC5H4N+Me, th-(E)-CH=CH-th-NO2, th-C=C-th-NO2) (th = 2,5-disubstituted thiophene), were synthesized. These complexes exhibit intense charge transfer from the ruthenium donor to the organic acceptor. The quadratic hyperpolarizabilities of the selected complexes were determined using the hyper Rayleigh scattering method. Single-crystal X-ray analysis was employed to examine the structures of Ru(C=CC6H4-(E)-CH=CH-th-NO2)(PPh3)(2)(eta(5)-C5H5) and Ru(C=C-th-CH=C(CN)(2))(PPh3)(2)(eta(5)-C5H5).

  DOI：

  10.1021/om970947i

文献信息

• Organometallic complexes for nonlinear optics. 66. Synthesis and quadratic nonlinear optical studies of trans-[Ru{C C{2,5-C4H2S-(E)-CH CH}n-2,5-C4H2S(NO2)}Cl(dppe)2] (n = 0–2)
  作者：Siya Qiu、Mahbod Morshedi、Mahesh S. Kodikara、Jun Du、Yovan de Coene、Chi Zhang、Koen Clays、Mark G. Humphrey

  DOI：10.1016/j.jorganchem.2020.121306

  日期：2020.7

  synthesized, their electrochemical properties have been assessed by cyclic voltammetry (CV), their linear optical and quadratic nonlinear optical (NLO) properties have been assayed by UV–vis–NIR spectroscopy and hyper-Rayleigh scattering studies at 1300 nm, respectively, and their linear optical properties in the formally RuIII state have been examined by UV–vis–NIR spectroelectrochemistry. The data

  以连接的钌炔基单元为供体和硝基为受体的端基官能化的低聚（2,5-噻吩亚乙烯基）（OTV），即反式-[Ru C C-2,5-C 4 H 2 S（NO 2）} Cl（dppe）2 ]（Ru1T），反式-[Ru C C-2,5-C 4 H 2 S-（E）-CH CH-2,5-C 4 H 2 S（NO 2）} Cl（dppe）2 ]（Ru2T）和反式-[Ru C C-2,5-C 4 H 2 S-（E）-CHCH-2,5-C 4 H 2 S-（E）-CH CH-2,5-C 4 H 2 S（NO 2）} Cl（dppe）2 ]（Ru3T）的合成已经通过循环伏安法（CV）进行了评估，它们的线性光学和二次非线性光学（NLO）特性已经分别通过紫外可见光谱和1300 nm的高瑞利散射研究进行了测定，并且它们的线性光学特性在正式的Ru III状态已通过UV-vis-NIR光谱电化学检查。将Ru1T - R