4,5-difluoro-3,6-bis(perfluoropropan-2-yl)phthalonitrile

• 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: 4,5-difluoro-3,6-bis(perfluoropropan-2-yl)phthalonitrile
• 英文别名: 4,5-Difluoro-3,6-bis[1-fluoro-1-(trifluoromethyl)-2,2,2-trifluoroethyl]-1,2-benzenedicarbonitrile；4,5-difluoro-3,6-bis(1,1,1,2,3,3,3-heptafluoropropan-2-yl)benzene-1,2-dicarbonitrile
• 化学式: C₁₄F₁₆N₂
• 分子量: 500.142
• InChiKey: VWEMGVUZIDCPGN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  32
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  47.6
• 氢给体数：
  0
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  六氟丙烯 、 3,4,5,6-四氟邻苯二腈 在 cesium fluoride 作用下， 以 乙腈 为溶剂， 以43%的产率得到perfluoro(4,5-diisopropyl)phthalonitrile
  参考文献：
  名称：

  Electronic, molecular, and solid-state structural effects of strong electron withdrawing and donating groups in functionalized fluorophthalonitriles

  摘要：

  分别被全氟烷基（EWG）和 NH2、NHMe 和 NMe2（EDG）取代的全氟邻苯二腈产生了一系列不含 C-H 键的芳香族腈，这些腈现在可以失去电子，其 HOMO-LUMO 间隙因 EDG 而缩小，超过了 EWG 诱导的水平，而且偶极矩加倍。分子参数随 Hammett 自由能常数线性变化，其电子基础通过 DFT 计算得以揭示。邻苯二腈类化合物在固态结构中的组装是由其单晶 X 射线结构所决定的，在 EWG 的情况下，这些力会从范德华力转变为 H 键和/或[公式：见正文]-堆积相互作用，在 EDG 的情况下，这些力会从范德华力转变为 H 键和/或[公式：见正文]-堆积相互作用。

  DOI：

  10.1142/s1088424621500164

文献信息

• Photoelectric conversion device using TiOF2 as semiconductor
  申请人：BRAUN Max Josef

  公开号：US20130291930A1

  公开（公告）日：2013-11-07

  Use of TiOF 2 as semiconductor in a photoelectric conversion device, in particular in a dye-sensitized solar cell. A photoelectric conversion device, in particular a dye-sensitized solar cell, comprising a semiconductor layer containing at least TiOF 2 . The TiOF 2 is preferably used in the form of nanoparticles. Dyes, method(s) of making them, and their use in photoelectric conversion devices, especially in dye-sensitized solar cells. A dye-sensitized solar cell comprising at least one fluorinated compound as a dye and at least TiOF 2 as semiconductor.
• US6511971B1
  申请人：——

  公开号：US6511971B1

  公开（公告）日：2003-01-28
• US9080055B2
  申请人：——

  公开号：US9080055B2

  公开（公告）日：2015-07-14
• [EN] SUBSTITUTED PERHALOGENATED PHTHALOCYANINES<br/>[FR] PHTHALOCYANINES PERHALOGENEES SUBSTITUEES
  申请人：UNIV BROWN RES FOUND

  公开号：WO2000021965A1

  公开（公告）日：2000-04-20

  Phthalocyanine compounds of formulas (I) and (II), wherein X1-8 are each halogen and R1-8 are each independently halogen or an antistacking moiety; and [MxLySz]Cw (II), wherein M is a metal, L is an anion of a phthalocyanine compound of formula (I) as defined above, S is an organic or inorganic ligand, C is a counterion, x and y are numbers greater than zero, and z and w are numbers zero or greater, are disclosed. Pharmaceutical compositions comprising the compounds and methods of using the compounds, for example for treatment of cancer, are also disclosed.
• [EN] PHTHALOCYANINE DYES, METHOD OF MAKING THEM, AND THEIR USE IN DYE SENSITIZED SOLAR CELLS<br/>[FR] COLORANTS PHTALOCYANINES, LEUR PROCÉDÉ DE PRÉPARATION, ET LEUR UTILISATION DANS DES CELLULES SOLAIRES SENSIBILISÉES PAR COLORANT
  申请人：SOLVAY

  公开号：WO2012095524A1

  公开（公告）日：2012-07-19

  Dyes, method(s) of making them, and their use in photoelectric conversion devices, especially in dye-sensitized solar cells. The dye compounds are phthalocyanine and naphthalocyanine analogues which comprises an element M in a macrocyclic structure having a formula (X).