1,3-phenylene bis(4-(4-(dodecyloxy)benzoyloxy)benzoate)

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 缩酚酸和缩酚酸环醚类
• 英文名称: 1,3-phenylene bis(4-(4-(dodecyloxy)benzoyloxy)benzoate)
• 英文别名: 1,3-Phenylene bis(4-(4-(dodecyloxy)benzoyloxy)benzoate)；[4-[3-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-dodecoxybenzoate
• 化学式: C₅₈H₇₀O₁₀
• 分子量: 927.188
• InChiKey: PDISZGPCRIAXHI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  18.7
• 重原子数：
  68
• 可旋转键数：
  36
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  124
• 氢给体数：
  0
• 氢受体数：
  10

反应信息

• 作为产物：
  描述：

  4-(4-dodecyloxybenzoyloxy)benzoic acid 、 间苯二酚 生成 1,3-phenylene bis(4-(4-(dodecyloxy)benzoyloxy)benzoate)
  参考文献：
  名称：

  Ten isomeric five-ring bent-core mesogens: The influence of the direction of the carboxyl connecting groups on the mesophase behaviour

  摘要：

  为了研究连接基团方向在弯核介素中的作用，我们合成了两个系列的十种可能的非手性异构五环弯核化合物，其中所有的芳香环都由酯基连接，每种化合物都具有相同长度的末端链（分别为辛氧基或十二氧基）。异构体的结构仅以至少一个酯基的方向来区分。我们通过偏光显微镜、差示扫描量热法、X 射线实验和电光测量等方法对这些化合物的介相行为进行了研究。我们发现，尽管结构上存在细微差别，但还是出现了多种介相（SmCPA、Colrec、Colob），其清除温度在 121 至 193 ℃（辛氧基异构体）和 112 至 189 ℃（十二烷氧基异构体）之间变化。根据酯基方向的不同，其中一些异构体显示出有趣的特性，如在 SmCPA 和柱状相中由场诱导的手性反转、由场诱导的清除温度升高、二阶相变 Colob → SmCPA 或可逆的场诱导相变 Colob → SmCPF。在对孤立分子进行理论计算和分子动力学模拟的基础上，讨论了连接基团方向意想不到的强烈影响。

  DOI：

  10.1039/b508488a

文献信息

• BENT-CORE LC DECORATED GOLD NANOCLUSTERS
  申请人：Hegmann Torsten

  公开号：US20110062385A1

  公开（公告）日：2011-03-17

  Novel thiol-terminated bent-core liquid crystals (LCs) are used to decorate gold nanoparticles. Thioacetate or xanthate/xanthogenate functional groups are used to effect the attachment of the LCs to the gold nanoparticles. Such bent-core decorated nanoparticles may be dissolved in bent-core liquid crystal host media to provide polarizable systems which respond quickly to applied electric fields and exhibit other interesting and useful optical and electro-optic behaviour.

  新型硫醇端基的弯曲核液晶（LCs）被用来装饰金纳米颗粒。硫乙酸酯或黄酮/黄原酸酯官能团被用来将液晶连接到金纳米颗粒上。这种弯曲核装饰的纳米颗粒可以溶解在弯曲核液晶基质中，提供极化系统，对施加的电场快速响应，并展现其他有趣和有用的光学和电光行为。
• Ten isomeric five-ring bent-core mesogens: The influence of the direction of the carboxyl connecting groups on the mesophase behaviour
  作者：Wolfgang Weissflog、Gisela Naumann、Bedrich Kosata、Martin W. Schröder、Alexey Eremin、Siegmar Diele、Zinaida Vakhovskaya、Horst Kresse、Rudolf Friedemann、S. Ananda Rama Krishnan、Gerhard Pelzl

  DOI：10.1039/b508488a

  日期：——

  In order to study the role of the direction of the connecting groups in bent-core mesogens we synthesized two series of ten possible achiral isomeric five-ring bent-core compounds in which all aromatic rings are connected by ester groups and each of which possesses the same length of the terminal chains (octyloxy or dodecyloxy, respectively). The structure of the isomers is distinguished by the direction of at least one ester group, only. The mesophase behaviour of the compounds has been studied by polarizing microscopy, differential scanning calorimetry, X-ray experiments and electro-optical measurements. We have found that in spite of the minor structural differences a variety of mesophases occur (SmCPA, Colrec, Colob) whereby the clearing temperatures vary from 121 to 193 °C (octyloxy isomers) and 112 to 189 °C (dodecyloxy isomers). Depending on the direction of the ester groups some of these isomers show interesting properties, such as field-induced inversion of chirality in SmCPA and columnar phases, the field-induced enhancement of the clearing temperature, a second-order phase transition Colob → SmCPA or the reversible field-induced phase transition Colob → SmCPF. The unexpectedly strong influence of the direction of the connecting groups is discussed on the base of theoretical calculations and molecular dynamics simulation on isolated molecules.

  为了研究连接基团方向在弯核介素中的作用，我们合成了两个系列的十种可能的非手性异构五环弯核化合物，其中所有的芳香环都由酯基连接，每种化合物都具有相同长度的末端链（分别为辛氧基或十二氧基）。异构体的结构仅以至少一个酯基的方向来区分。我们通过偏光显微镜、差示扫描量热法、X 射线实验和电光测量等方法对这些化合物的介相行为进行了研究。我们发现，尽管结构上存在细微差别，但还是出现了多种介相（SmCPA、Colrec、Colob），其清除温度在 121 至 193 ℃（辛氧基异构体）和 112 至 189 ℃（十二烷氧基异构体）之间变化。根据酯基方向的不同，其中一些异构体显示出有趣的特性，如在 SmCPA 和柱状相中由场诱导的手性反转、由场诱导的清除温度升高、二阶相变 Colob → SmCPA 或可逆的场诱导相变 Colob → SmCPF。在对孤立分子进行理论计算和分子动力学模拟的基础上，讨论了连接基团方向意想不到的强烈影响。
• Bent-core LC decorated gold nanoclusters
  申请人：Ridout & Maybee LLP

  公开号：US08092712B2

  公开（公告）日：2012-01-10

  Novel thiol-terminated bent-core liquid crystals (LCs) are used to decorate gold nanoparticles. Thioacetate or xanthate/xanthogenate functional groups are used to effect the attachment of the LCs to the gold nanoparticles. Such bent-core decorated nanoparticles may be dissolved in bent-core liquid crystal host media to provide polarizable systems which respond quickly to applied electric fields and exhibit other interesting and useful optical and electro-optic behaviour.

  使用新型硫醇末端的弯曲核液晶（LCs）来装饰金纳米颗粒。硫乙酸酯或黄药/黄原酸酯功能团被用于将LCs附着到金纳米颗粒上。这种装饰的弯曲核纳米颗粒可以溶解在弯曲核液晶宿主介质中，提供可极化的系统，对施加的电场快速响应，并表现出其他有趣和有用的光学和电光行为。
• Molecular Design of Nonchiral Bent-Core Liquid Crystals with Antiferroelectric Properties
  作者：Dong Shen、Annegret Pegenau、Siegmar Diele、Ina Wirth、Carsten Tschierske

  DOI：10.1021/ja993572w

  日期：2000.3.1

  Novel bent-core (banana-shaped) liquid crystals without Schiff-base units have been synthesized and investigated by polarized light optical microscopy, differential scanning calorimetry, X-ray scattering, and electrooptical investigations. These molecules are 4-(4-alkylbenzoyloxy)benzoates and 4-(4-alkoxybenzoyloxy)benzoates of resorcinol, 3,4'-dihydroxybiphenyl, and 4,4"-dihydroxy-1,1':3',1"-terphenyl. Three different mesophases were found depending on the molecular structure and the length of the terminal alkyl chains: a rectangular columnar phase, a highly ordered low-temperature mesophase, and an antiferroelectric switchable fluid smectic mesophase designated as SmCPA. The influence of the molecular structure on the occurrence of the SmCPA phase was investigated. The spontaneous polarization of these molecules is quite high (P-S = 500-700 nC cm(-2)) and specially those molecules with long alkyl chains and short bent-core structures have low melting points and broad regions of this switchable mesophase. Furthermore, first examples of antiferroelectric switchable bent-core molecules with semifluorinated terminal chains will be described.
• US8092712B2
  申请人：——

  公开号：US8092712B2

  公开（公告）日：2012-01-10