7,14-bis(4-chlorophenyl)acenaphtho[1,2-k]fluoranthene

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二芳基庚烷
• 英文名称: 7,14-bis(4-chlorophenyl)acenaphtho[1,2-k]fluoranthene
• 英文别名: 3,15-Bis(4-chlorophenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene；3,15-bis(4-chlorophenyl)heptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(24),2(16),3,5,7,9(26),10,12,14,17,19,21(25),22-tridecaene
• 化学式: C₃₈H₂₀Cl₂
• 分子量: 547.483
• InChiKey: FDDAODPJXAUABZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.6
• 重原子数：
  40
• 可旋转键数：
  2
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为产物：
  描述：

  1-bromoacenaphthylene 、 alkaline earth salt of/the/ methylsulfuric acid 以 xylene 为溶剂， 反应 24.0h， 以71%的产率得到7,14-bis(4-chlorophenyl)acenaphtho[1,2-k]fluoranthene
  参考文献：
  名称：

  几何对非交替多环芳烃荧蒽和苊[1,2-k]荧蒽衍生物电子性质重原子扰动的研究

  摘要：

  详细研究了一系列衍生自荧蒽的偶数非交替多环芳烃的电子行为。合成的化合物包含对取代基旋转与母体烃共轭的实质性障碍。重原子溴被掺入到几种化合物中，以探测其通过自旋轨道耦合猝灭荧光的能力。还研究了外部重原子溶剂对荧光猝灭的影响。荧光光谱清楚地表明分子内重原子效应 (HAE) 可以通过与多环芳烃共轭的苯基取代基传输

  DOI：

  10.1021/ja00077a061

文献信息

• Electron transfer properties of non-alternant, substituted compounds related to fluoranthene. Experimental determination and theoretical modeling of electrochemical oxidation and reduction potentials in non-aqueous solution
  作者：L. Kraig Steffen、Benjamin F. Plummer、Tala L. Braley、W. Greg Reese、Kathryn Zych、Gregory Van Dyke、Michael Gill

  DOI：10.1002/(sici)1099-1395(199708)10:8<623::aid-poc929>3.0.co;2-c

  日期：1997.8

  The oxidation and reduction potentials of a series of related even non-alternant derivatives of 7,14-disubstituted acenaphth[1,2-k] fluoranthenes, and also fluoranthene, 7,10-diphenylfluoranthene and 8,9-dihydrodiindeno[1,2-j;2',1'-] fluoranthene, were determined in organic solvents by cyclic voltammetry. The effects of steric hindrance on conjugation of the substituents with the central polycyclic aromatic hydrocarbon nucleus were evaluated, The semi-empirical molecular orbital calculation programs OMEGAMO, Extended Huckel, AM1 and PM3 were used to obtain optimal geometries and calculated HOMO and LUMO energies. As a further refinement, COSMO solvation was included in the AM1 calculations. The redox properties were correlated with data derived from the various semi-empirical calculations and the quality of these correlations is discussed, Inclusion of solvation energies in the computed molecular orbital energies results in a significant improvement in the correlation between observed and calculated oxidation potentials. (C) 1997 by John Wiley & Sons, Ltd.
• Study of geometry effects on heavy atom perturbation of the electronic properties of derivatives of the nonalternant polycyclic aromatic hydrocarbons fluoranthene and acenaphtho[1,2-k]fluoranthene
  作者：Benjamin F. Plummer、L. Kraig Steffen、Tala L. Braley、W. Greg Reese、Kathryn Zych、Gregory Van Dyke、Brock Tulley

  DOI：10.1021/ja00077a061

  日期：1993.12

  detailed study of the electronic behavior of a series of even nonalternant polycyclic aromatic hydrocarbons derived from fluoranthene is presented. Compounds were synthesized that contained substantial barriers to rotation of substituents into conjugation with the parent hydrocarbon. The heavy atom bromine was incorporated into several compounds to probe its ability to quench fluorescence by spin-orbital

  详细研究了一系列衍生自荧蒽的偶数非交替多环芳烃的电子行为。合成的化合物包含对取代基旋转与母体烃共轭的实质性障碍。重原子溴被掺入到几种化合物中，以探测其通过自旋轨道耦合猝灭荧光的能力。还研究了外部重原子溶剂对荧光猝灭的影响。荧光光谱清楚地表明分子内重原子效应 (HAE) 可以通过与多环芳烃共轭的苯基取代基传输