| 1558036-11-5

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 1558036-11-5
• 化学式: C₄₀H₄₆N₄O₃S
• 分子量: 662.896
• InChiKey: LQPUVAXUIUHFEX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8.96
• 重原子数：
  48.0
• 可旋转键数：
  11.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.47
• 拓扑面积：
  113.3
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  在 四氯化碳 、 三苯基膦 作用下， 反应 5.0h， 生成
  参考文献：
  名称：

  Comparison of nonlinear optical chromophores containing different conjugated electron-bridges: the relationship between molecular structure-properties and macroscopic electro-optic activities of materials

  摘要：

  在电光（EO）材料中，有机电光材料的大电光系数的实现需要同时优化色团的第一超极化率、无心序、分子形状等。

  DOI：

  10.1039/c4ra09368b
• 作为产物：
  描述：

  在 盐酸 、 正丁基锂 作用下， 以 乙醇 、 水 、 丙酮 为溶剂， 反应 7.0h， 生成
  参考文献：
  名称：

  Comparison of nonlinear optical chromophores containing different conjugated electron-bridges: the relationship between molecular structure-properties and macroscopic electro-optic activities of materials

  摘要：

  在电光（EO）材料中，有机电光材料的大电光系数的实现需要同时优化色团的第一超极化率、无心序、分子形状等。

  DOI：

  10.1039/c4ra09368b

文献信息

• Synthesis of novel nonlinear optical chromophores: achieving enhanced electro-optic activity and thermal stability by introducing rigid steric hindrance groups into the julolidine donor
  作者：Hua Zhang、Hongyan Xiao、Fenggang Liu、Fuyang Huo、Yanling He、Zhuo Chen、Xinhou Liu、Shuhui Bo、Ling Qiu、Zhen Zhen

  DOI：10.1039/c6tc05414e

  日期：——

  functional theory (DFT) was used to calculate the HOMO–LUMO energy gaps and first-order hyperpolarizability (β) of these chromophores. Besides, to determine the redox properties of these chromophores, cyclic voltammetry (CV) experiments were performed. All these four chromophores showed superb thermal stabilities with high thermal decomposition temperatures above 265 °C. Most importantly, the introduction

  基于由四个不同的刚性位阻基团包括苯，2,3,4,5,6-五氟苯，3,5-双（苄氧基）苯和3,5修饰的聚甲基吡啶供体，合成了一系列发色团z1-z4 -双（2,3,4,5,6-五氟苯甲酸酯）苯，分别具有相同的噻吩桥和强三氰基乙烯基二氢呋喃（TCF）受体，且收率高。密度泛函理论（DFT）用于计算HOMO-LUMO能隙和一阶超极化率（β）这些发色团。此外，为了确定这些生色团的氧化还原性质，进行了循环伏安法（CV）实验。所有这四个生色团均具有出色的热稳定性，并且在265°C以上的高温下具有较高的热分解温度。最重要的是，引入刚性位阻基团可以有效减少偶极-偶极相互作用，从而将其相对的β值转化为大量的高EO活性。通过在APC中以25 wt％的高负载量掺杂发色团z1-z4，在1310 nm处可分别获得高达99、104、97和89 pm V -1的EO系数（r 33）。归一化的r 33值增加到6.84×10 -18z4的每立方米（V分子）pm
• Structural control of side-chain chromophores to achieve highly efficient electro-optic activity
  作者：Yuhui Yang、Zhuo Chen、Jialei Liu、Hongyan Xiao、Zhen Zhen、Xinhou Liu、Guohua Jiang

  DOI：10.1039/c7cp01582h

  日期：——

  Chromophore J2 in APC provided the best balance between steric hindrance and molecular free mobility with excellent electro-optic coefficients.

  APC中的色团J2提供了最佳的空间位阻和分子自由度平衡，具有优异的电光系数。
• Facile bromine-termination of nonlinear optical chromophore: remarkable optimization in photophysical properties, surface morphology and electro-optic activity
  作者：Jieyun Wu、Shuhui Bo、Wen Wang、Guowei Deng、Zhen Zhen、Xinhou Liu、Kin-seng Chiang

  DOI：10.1039/c5ra20801g

  日期：——

  This paper describes how a small molecular structure modification can enhance the microscopic and macroscopic properties of chromophore.

  本文描述了如何通过小分子结构的修改来增强色团的微观和宏观性质。
• Donor modification of nonlinear optical chromophores: Synthesis, characterization, and fine-tuning of chromophores' mobility and steric hindrance to achieve ultra large electro-optic coefficients in guest–host electro-optic materials
  作者：Jieyun Wu、Chengcheng Peng、Hongyan Xiao、Shuhui Bo、Ling Qiu、Zhen Zhen、Xinhou Liu

  DOI：10.1016/j.dyepig.2013.12.023

  日期：2014.5

  We synthesized three new donor-modified push-pull chromophores with the same divinylenethio-phenyl bridge and tricyanofuran acceptor, but with different modified donor moieties. Structure analysis and photophysical properties were carried out to compare the molecular mobility and steric hindrance effect of different donor-modified chromophores. Density functional theory calculations and thermal properties showed the different results of chromophores' microscopic nonlinearity and thermal stability. In electro-optic activities, the poling process demonstrated that guest-host electro-optic polymers containing the chromophores with different steric hindrance and molecular free mobility, required different optimal poling condition to achieve the large macroscopic electro-optic coefficients. After the exploration of the poling condition, it showed an ultra large electro-optic coefficient (266 pm/V) for electro-optic polymer WJ5-APC-2, which indicated the fine-tuning of steric hindrance and molecular free mobility of chromophore WJ5 in host polymer APC-2. Meanwhile, steric hindrance also improved the temporal stability of electro-optic coefficients for WJ5-APC-2. (C) 2013 Elsevier Ltd. All rights reserved.