[4-(4-Biphenyl-4-yl-cyclohexyl)-phenyl]-phenyl-methanone | 134153-36-9

• 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: [4-(4-Biphenyl-4-yl-cyclohexyl)-phenyl]-phenyl-methanone
• CAS: 134153-36-9
• 化学式: C₃₁H₂₈O
• 分子量: 416.563
• InChiKey: UMGIPGIYVDGFLL-MKPDMIMOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.03
• 重原子数：
  32.0
• 可旋转键数：
  5.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  4-溴苯甲酰苯 在 palladium on activated charcoal 盐酸 、 正丁基锂 、 氢气 、 乙酸酐 、 对甲苯磺酸 作用下， 以 四氢呋喃 、 丙酮 、 苯 为溶剂， -78.0~25.0 ℃ 、101.33 kPa 条件下， 反应 2.5h， 生成 [4-(4-Biphenyl-4-yl-cyclohexyl)-phenyl]-phenyl-methanone
  参考文献：
  名称：

  有机模型化合物中分子内三重态能量转移的自由能和结构依赖性

  摘要：

  A series of compounds, each containing a triplet energy donor and an acceptor separated by a rigid spacer, has been designed and synthesized. The 1,4-cyclohexanediyl moiety is employed as the spacer for the series. The rates of intramolecular triplet energy transfer (TT) have been measured for the series. The rate of TT shows an inverted parabolic, i.e., Marcus, dependence on the thermodynamic driving force for a selected subset of the compounds wherein the donor is maintained constant throughout and the acceptors are "rigid", having no low-frequency internal degrees of freedom. The internal low-frequency torsional mode of a biphenylyl acceptor can be accounted for quite satisfactorily as an additional contribution to the solvent reorganization energy, lambda-s. The driving force dependence of the rate of TT is not modeled well by the conventional Marcus-Jortner equation for weakly coupled nonadiabatic electron transfer. Generalization of the Marcus-Jortner equation to include coupling to a high-frequency harmonic mode which is both displaced and distorted along the reaction coordinate provides a somewhat better fit to the experimental data with fewer adjustable parameters.

  DOI：

  10.1021/j100166a022