| 930786-08-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 930786-08-6
• 化学式: C₁₈H₁₅ClN₂O₃
• 分子量: 342.782
• InChiKey: HEXSBKXUCOCQNZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.02
• 重原子数：
  24.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  53.35
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  、 苯胺 生成
  参考文献：
  名称：

  Photovoltaic response and values of state dipole moments in single-layered pyrazoloquinoline/polymer composites

  摘要：

  We report the photovoltaic response of composite films formed by polymer transport matrices poly(3-octylthiophene) (P3OT) and poly(3-decylthiophene) (PDT) with incorporated 1H-pyrazolo[3,4-b]quinoline (PAQ) chromophore (see the first figure). The photovoltage (PV) data were obtained for different substituted PAQ possessing different state dipole moments. The photovoltaic cells were formed between ITO and aluminum electrodes. We found that the PV signal of polymer/PAQ substantially depends on the state dipole moments of the pyrazoloquinoline chromophore. This fact indicates on a possibility of significant enhancement of PV efficiency by appropriate variations of the state dipole moments of chromophore. This results in photoinduced electron transfer from polymer serving as donors to PAQ being the electron acceptor. Despite an efficiency of the PV devices is below 1%, however, it may be substantially enhanced in future varying the chromophore state dipole moments appropriately. (C) 2007 Elsevier B.V. All tights reserved.

  DOI：

  10.1016/j.saa.2007.07.014
• 作为产物：
  描述：

  、 N,N-二甲基甲酰胺 在 三氯氧磷 作用下， 生成
  参考文献：
  名称：

  Photovoltaic response and values of state dipole moments in single-layered pyrazoloquinoline/polymer composites

  摘要：

  We report the photovoltaic response of composite films formed by polymer transport matrices poly(3-octylthiophene) (P3OT) and poly(3-decylthiophene) (PDT) with incorporated 1H-pyrazolo[3,4-b]quinoline (PAQ) chromophore (see the first figure). The photovoltage (PV) data were obtained for different substituted PAQ possessing different state dipole moments. The photovoltaic cells were formed between ITO and aluminum electrodes. We found that the PV signal of polymer/PAQ substantially depends on the state dipole moments of the pyrazoloquinoline chromophore. This fact indicates on a possibility of significant enhancement of PV efficiency by appropriate variations of the state dipole moments of chromophore. This results in photoinduced electron transfer from polymer serving as donors to PAQ being the electron acceptor. Despite an efficiency of the PV devices is below 1%, however, it may be substantially enhanced in future varying the chromophore state dipole moments appropriately. (C) 2007 Elsevier B.V. All tights reserved.

  DOI：

  10.1016/j.saa.2007.07.014

文献信息

• Optical absorption of methoxy and carboethoxy derivatives of 1,3-diphenyl-1H-pyrazolo[3,4-b]quinoline
  作者：S. Całus、E. Gondek、M. Pokladko、E. Kulig、B. Jarosz、A.V. Kityk

  DOI：10.1016/j.saa.2006.09.020

  日期：2007.7

  Paper deals with experimental investigations and quantum chemical calculations of the optical absorption spectra of methoxy and carboethoxy 1,3-diphenyl derivatives of the pyrazoloquinoline ([PQ]): 6-methoxy-1,3-dyphenil-[PQ], 6-methoxy-1,3-(p-methoxyphenyl)-[PQ], 6-methoxy-1-(p-methoxyphenyl)-[PQ] and 6-carboethoxy-1,3-diphenyl-[PQ]. The quantum chemical calculations are performed by means of the semiempirical quantum chemical methods (AM1 or PM3) applied to: (a) the equilibrium molecular conformation in vacuo (T = 0 K); (b) the molecular dynamic (MD) trajectory (T = 300 K) which includes the dynamics of a certain molecular fragment (moiety) only (fragmental MD simulations); or (c) the MD trajectory obtained for most general case within the total MD simulations at T = 300 K. The results of these calculations are compared with the measured spectra of the optical absorption. The quantum chemical simulations show that the dynamics of the methoxy or carboethoxy groups practically does not influence the absorption spectrum whereas the strongest its modification (300 < lambda <= 360 nm) is found to be related with dynamics of phenyl(II) [Ph2] or phenyl(II)-methoxy [Ph2-MeO] moieties which are characterized by large libration amplitudes. At the same time, the total MD reproduces evidently much better the halfwidth of most absorption bands compared to ones observed in the measured spectra. Comparing the measured and calculated spectral positions of the absorption threshold the quantum chemical method PM3 gives the best agreement for all compounds. (C) 2006 Elsevier B.V. All rights reserved.