dibenzyl 4,4'-(((1,1,3,3,5,5-hexamethyltrisiloxane-1,5-diyl)bis(hexane-6,1-diyl))bis(oxy))dibenzoate | 393588-38-0

• 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: dibenzyl 4,4'-(((1,1,3,3,5,5-hexamethyltrisiloxane-1,5-diyl)bis(hexane-6,1-diyl))bis(oxy))dibenzoate
• CAS: 393588-38-0
• 化学式: C₄₆H₆₄O₈Si₃
• 分子量: 829.266
• InChiKey: WPSRRPROMVPSNV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.12
• 重原子数：
  57.0
• 可旋转键数：
  26.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  89.52
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  dibenzyl 4,4'-(((1,1,3,3,5,5-hexamethyltrisiloxane-1,5-diyl)bis(hexane-6,1-diyl))bis(oxy))dibenzoate 在 palladium on activated charcoal 、 5% Pd on active carbon 氢气 作用下， 以 四氢呋喃 为溶剂， 以96%的产率得到4,4'-(((1,1,3,3,5,5-hexamethyltrisiloxane-1,5-diyl)bis(hexane-6,1-diyl))bis(oxy))dibenzoic acid
  参考文献：
  名称：

  摘要：

  In this paper, we considered the case of low molecular weight bimesogenic liquid crystals containing a siloxane moiety as the central part of their molecular architecture. For some of these compounds, both ferro- and antiferroelectric mesophases are present. Two distinct smectic structures can develop as a function of temperature, the first one at high temperature corresponding to a synclinic molecular arrangement with elongated molecules, and the second one at lower temperature corresponding to an anticlinic organisation with V-shaped molecules. Numerical calculations of the energy of different conformations of these bimesogenic molecules presented here indicate that there is no difference in energy between V-shaped and linear conformations regardless of the number of silicon atoms in the siloxane moiety. Thus a microscopic model of the synclinic-anticlinic phase transition is developed where the driving force is indeed a free energy difference between the two phases, and not a difference of energy between the V-shaped and linear conformations. The model explains why the anticlinic SmCA phase is more stable than the synclinic SmC one, why the synclinic SmC phase is generally the higher temperature one, and why in some organosiloxane materials the anticlinic SmCA phase is not present.

  DOI：

  10.1039/b104960g
• 作为产物：
  描述：

  对羟基苯甲酸苄酯 在 bi(cyclopentadienyl)platinum dichloride 、 三苯基膦 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 二氯甲烷 、 甲苯 为溶剂， 反应 24.0h， 生成 dibenzyl 4,4'-(((1,1,3,3,5,5-hexamethyltrisiloxane-1,5-diyl)bis(hexane-6,1-diyl))bis(oxy))dibenzoate
  参考文献：
  名称：

  摘要：

  In this paper, we considered the case of low molecular weight bimesogenic liquid crystals containing a siloxane moiety as the central part of their molecular architecture. For some of these compounds, both ferro- and antiferroelectric mesophases are present. Two distinct smectic structures can develop as a function of temperature, the first one at high temperature corresponding to a synclinic molecular arrangement with elongated molecules, and the second one at lower temperature corresponding to an anticlinic organisation with V-shaped molecules. Numerical calculations of the energy of different conformations of these bimesogenic molecules presented here indicate that there is no difference in energy between V-shaped and linear conformations regardless of the number of silicon atoms in the siloxane moiety. Thus a microscopic model of the synclinic-anticlinic phase transition is developed where the driving force is indeed a free energy difference between the two phases, and not a difference of energy between the V-shaped and linear conformations. The model explains why the anticlinic SmCA phase is more stable than the synclinic SmC one, why the synclinic SmC phase is generally the higher temperature one, and why in some organosiloxane materials the anticlinic SmCA phase is not present.

  DOI：

  10.1039/b104960g