5-[(3,5-Ditert-butylphenyl)methyl]-2-[4-ethylsulfanyl-5-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole | 877032-14-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 5-[(3,5-Ditert-butylphenyl)methyl]-2-[4-ethylsulfanyl-5-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
• 英文别名: 5-[(3,5-ditert-butylphenyl)methyl]-2-[4-ethylsulfanyl-5-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
• CAS: 877032-14-9
• 化学式: C₃₀H₄₁NO₂S₆
• 分子量: 640.057
• InChiKey: QRDDMQDJWRVPPV-UHFFFAOYSA-N

物化性质

• 沸点：
  607.2±55.0 °C(Predicted)
• 密度：
  1.24±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  9.1
• 重原子数：
  39
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.53
• 拓扑面积：
  175
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  5-[(3,5-Ditert-butylphenyl)methyl]-2-[4-ethylsulfanyl-5-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole 、 1,4-二(溴甲基)苯 、 1,1-[1,4-phenylenebis(methylene)]bis-4,4'-pyridylpiridinium bis(hexafluorophosphate) 以 N,N-二甲基甲酰胺 为溶剂， 20.0 ℃ 、1000.01 MPa 条件下， 反应 72.0h， 生成
  参考文献：
  名称：

  Quantifying the working stroke of tetrathiafulvalene-based electrochemically-driven linear motor-molecules

  摘要：

  我们合成了一种高度受限的 [2]rotaxane 并对其进行了表征，这种化合物的构造方式限制了四阳离子环双（百草枯-对苯二甲酸）环驻留在单吡咯四硫杂戊烯单元上。通过这种设计，可以确定四阳离子环在轮烷所有三种氧化还原状态下的脱脂自由能障。

  DOI：

  10.1039/b511575b
• 作为产物：
  描述：

  2-(4-(ethylthio)-5-((2-(2-methoxyethoxy)ethyl)thio)-1,3-dithiol-2-ylidene)-5-tosyl-5H-[1,3]dithiolo[4,5-c]pyrrole 在 sodium methylate 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 1.5h， 生成 5-[(3,5-Ditert-butylphenyl)methyl]-2-[4-ethylsulfanyl-5-[2-(2-methoxyethoxy)ethylsulfanyl]-1,3-dithiol-2-ylidene]-[1,3]dithiolo[4,5-c]pyrrole
  参考文献：
  名称：

  Quantifying the working stroke of tetrathiafulvalene-based electrochemically-driven linear motor-molecules

  摘要：

  我们合成了一种高度受限的 [2]rotaxane 并对其进行了表征，这种化合物的构造方式限制了四阳离子环双（百草枯-对苯二甲酸）环驻留在单吡咯四硫杂戊烯单元上。通过这种设计，可以确定四阳离子环在轮烷所有三种氧化还原状态下的脱脂自由能障。

  DOI：

  10.1039/b511575b

文献信息

• Turning on Resonant SERRS Using the Chromophore−Plasmon Coupling Created by Host−Guest Complexation at a Plasmonic Nanoarray
  作者：Edward H. Witlicki、Sissel S. Andersen、Stinne W. Hansen、Jan O. Jeppesen、Eric W. Wong、Lasse Jensen、Amar H. Flood

  DOI：10.1021/ja910155b

  日期：2010.5.5

  An active molecular plasmonics system is demonstrated where a supramolecular chromophore generated in a host guest binding event couples with the localized surface plasmon resonance (LSPR) arising from gold nanodisc gratings. This coupling was achieved by wavelength-matching the chromophore and the LSPR with the laser excitation, thus giving rise to surface-enhanced resonance Raman scattering (SERRS). The chromophore is a broad charge-transfer (CT) band centered at 865 nm (epsilon = 3500 M-1 cm(-1)) generated by the complexation of cyclobis(paraquat-p-phenylene) (CBPQT(4+)) and the guest molecule tetrathiafulvalene (TTF). The substrates consist of sub-1-mu m gold nanodisc arrays which display dimension-tunable plasmon wavelengths (600-1000 nm). The vibrational spectra of the complex arising from SERRS (lambda(exc) = 785 nm) were generated by irradiating an array (lambda(LSPR) = 765 nm) through the solution to give a chromophore-specific signature with the intensities surface enhanced by similar to 10(5). Surface adsorption of the empty and complexed CBPQT(4+) is also implicated in bringing the chromophore into the electric field arising from the surface-localized plasmon. In a titration experiment, the SERRS effect was then used to verify the role of resonance in turning on the spectrum and to accurately quantify the binding between surface-adsorbed CBPQT(4+) and TTF. The use of a nonpatterned gold substrate as well as a color mismatched complex did not show the enhancement, thus validating that spectral overlap between the chromophore and plasmon resonance is key for resonance surface enhancement. Simulations of the electric fields of the arrays are consistent with interdisc plasmon coupling and the observed enhancement factors. The creation of a responsive plasmonic device upon the addition of the guest molecule and the subsequent coupling of the CT chromophore to the plasmon presents favorable opportunities for applications in molecular sensing and active molecular plasmonics.
• Quantifying the working stroke of tetrathiafulvalene-based electrochemically-driven linear motor-molecules
  作者：Sune Nygaard、Bo W. Laursen、Amar H. Flood、Camilla N. Hansen、Jan O. Jeppesen、J. Fraser Stoddart

  DOI：10.1039/b511575b

  日期：——

  A highly constrained [2]rotaxane, constructed in such a way that the tetracationic cyclobis(paraquat-p-phenylene) ring is restricted to reside on a monopyrrolotetrathiafulvalene unit, has been synthesised and characterised. This design allows the deslipping free energy barrier for the tetracationic ring in all three redox states of the rotaxane to be determined.

  我们合成了一种高度受限的 [2]rotaxane 并对其进行了表征，这种化合物的构造方式限制了四阳离子环双（百草枯-对苯二甲酸）环驻留在单吡咯四硫杂戊烯单元上。通过这种设计，可以确定四阳离子环在轮烷所有三种氧化还原状态下的脱脂自由能障。