1,2-di(d13-hexyloxy)benzene | 204633-07-8

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 1,2-di(d13-hexyloxy)benzene
• CAS: 204633-07-8
• 化学式: C₁₈H₃₀O₂
• 分子量: 304.229
• InChiKey: XNBVDORAKLGCKG-BDVHPVBMSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  20.0
• 可旋转键数：
  14.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  18.46
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  3,3',4,4'-tetrahexyloxybiphenyl 、 1,2-di(d13-hexyloxy)benzene 在 三氯化铁 作用下， 以 二氯甲烷 为溶剂， 反应 1.0h， 以60%的产率得到2,3-di(d13-hexyloxy)-6,7,10,11-tetrahexyloxytriphenylene
  参考文献：
  名称：

  Orientational ordering and dynamics in the columnar phase of a discotic liquid crystal studied by deuteron NMR spectroscopy

  摘要：

  We report on a deuteron NMR study of quadrupolar splittings and spin-lattice relaxation times T1Q and T1Z as a function of temperature and at two different Larmor frequencies in the columnar phase of hexakis(n-hexyloxy)triphenylene (HAT6). The additive potential method is used to model the quadrupolar splittings, from which the potential of mean torque is parameterized, and the order parameter tensor for an “average” conformer is determined. The small-step rotational diffusion model is used to find the rotational diffusion constants D∥ and D⊥ for the spinning and tumbling motions of the molecular core. It is found that D⊥ is slightly larger than D∥ in contrast with the findings in calamitic liquid crystals. The decoupled model of Dong for correlated internal rotations in the end chains is used for the first time in a discotic liquid crystal. Both jump constants for one- and three-bond motions are nearly independent of temperature, while the jump constant for two-bond motion is thermally activated. The rotational speeds D∥ and D⊥ are some two orders of magnitude slower than a typical charge hopping frequency between the aromatic cores of adjacent molecules in the columns. Thus, to a migrating charge, the “lattice” appears static with disorder being due to the instantaneous displacement of the cores with respect to each other.

  DOI：

  10.1063/1.475833
• 作为产物：
  描述：

  perdeuterated hexan-1-ol 在 硫酸 、 氢溴酸 、 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 78.0h， 生成 1,2-di(d13-hexyloxy)benzene
  参考文献：
  名称：

  Orientational ordering and dynamics in the columnar phase of a discotic liquid crystal studied by deuteron NMR spectroscopy

  摘要：

  We report on a deuteron NMR study of quadrupolar splittings and spin-lattice relaxation times T1Q and T1Z as a function of temperature and at two different Larmor frequencies in the columnar phase of hexakis(n-hexyloxy)triphenylene (HAT6). The additive potential method is used to model the quadrupolar splittings, from which the potential of mean torque is parameterized, and the order parameter tensor for an “average” conformer is determined. The small-step rotational diffusion model is used to find the rotational diffusion constants D∥ and D⊥ for the spinning and tumbling motions of the molecular core. It is found that D⊥ is slightly larger than D∥ in contrast with the findings in calamitic liquid crystals. The decoupled model of Dong for correlated internal rotations in the end chains is used for the first time in a discotic liquid crystal. Both jump constants for one- and three-bond motions are nearly independent of temperature, while the jump constant for two-bond motion is thermally activated. The rotational speeds D∥ and D⊥ are some two orders of magnitude slower than a typical charge hopping frequency between the aromatic cores of adjacent molecules in the columns. Thus, to a migrating charge, the “lattice” appears static with disorder being due to the instantaneous displacement of the cores with respect to each other.

  DOI：

  10.1063/1.475833