| 1422389-59-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• CAS: 1422389-59-0
• 化学式: C₃₇H₃₀N₂O₂
• 分子量: 534.657
• InChiKey: PWGPIYAAIYJBDN-OMYAATJGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.97
• 重原子数：
  41.0
• 可旋转键数：
  10.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  44.24
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  以 乙醇 为溶剂， 生成 EE 1,3 bis(4 (2 quinoline 2 vinyl)phenoxy)propane
  参考文献：
  名称：

  Experimental and quantum chemical investigation of photochemical properties of a covalently bound bis(styrylquinoline) dyad

  摘要：

  1,3-Bis(4-(2-quinoline-2-vynyl)phenoxy)propane a bis(styrylquinoline) dyad (S3S), has been synthesized and investigated. A comparison of S3S with the model 2-(4-methoxystyryl)quinoline (MeOSQ) has shown that integration of two styrylquinoline fragments (SQ) into the covalently bound dyad affects neither spectral properties nor the initial rate of the transcis photoisomerization reaction, but it results in both a change of the photolysis kinetics in general and the enrichment of the photostationary state in the isomer that has had a higher molar absorption coefficient at the irradiation wavelength. The kinetic scheme of the dyad photolysis including four isomers and eight reactions has been analyzed. The photoisomerization quantum yield of the SQ moiety of the dyad is half that of MeOSQ. Density functional theory (DFT) B3LYP/6-31G* calculation has revealed that the styrylquinoline nuclei in both MeOSQ and the S3S dyad have close geometrical parameters and electron structure. Absorption spectra have been calculated by the TDDFT method in the isolated-molecule approximation for an intermolecular hydrogen bonding-stabilized cluster with the ethanol molecule and in terms of the polarized continuum model (PCM). The absorption spectrum of the trans (E)-isomer is represented as spectra of two s-conformers, and the TDDFT method for the cis (Z)-isomer underestimates the energy of the long-wavelength absorption band.

  DOI：

  10.1134/s0018143912040054
• 作为产物：
  描述：

  EE 1,3 bis(4 (2 quinoline 2 vinyl)phenoxy)propane 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Experimental and quantum chemical investigation of photochemical properties of a covalently bound bis(styrylquinoline) dyad

  摘要：

  1,3-Bis(4-(2-quinoline-2-vynyl)phenoxy)propane a bis(styrylquinoline) dyad (S3S), has been synthesized and investigated. A comparison of S3S with the model 2-(4-methoxystyryl)quinoline (MeOSQ) has shown that integration of two styrylquinoline fragments (SQ) into the covalently bound dyad affects neither spectral properties nor the initial rate of the transcis photoisomerization reaction, but it results in both a change of the photolysis kinetics in general and the enrichment of the photostationary state in the isomer that has had a higher molar absorption coefficient at the irradiation wavelength. The kinetic scheme of the dyad photolysis including four isomers and eight reactions has been analyzed. The photoisomerization quantum yield of the SQ moiety of the dyad is half that of MeOSQ. Density functional theory (DFT) B3LYP/6-31G* calculation has revealed that the styrylquinoline nuclei in both MeOSQ and the S3S dyad have close geometrical parameters and electron structure. Absorption spectra have been calculated by the TDDFT method in the isolated-molecule approximation for an intermolecular hydrogen bonding-stabilized cluster with the ethanol molecule and in terms of the polarized continuum model (PCM). The absorption spectrum of the trans (E)-isomer is represented as spectra of two s-conformers, and the TDDFT method for the cis (Z)-isomer underestimates the energy of the long-wavelength absorption band.

  DOI：

  10.1134/s0018143912040054