2,8-di(pyridin-4-yl)dibenzo[b,d]thiophene | 1610765-80-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻吩类
• 英文名称: 2,8-di(pyridin-4-yl)dibenzo[b,d]thiophene
• 英文别名: 2,8-di(pyridin-4-yl)dibenzothiophene；DPDBT；2,8-Di(pyridin-4-yl)dibenzo[b,d]thiophene；4-(8-pyridin-4-yldibenzothiophen-2-yl)pyridine
• CAS: 1610765-80-4
• 化学式: C₂₂H₁₄N₂S
• 分子量: 338.433
• InChiKey: RUYQRQKCZSWGGG-UHFFFAOYSA-N

物化性质

• 沸点：
  577.5±40.0 °C(Predicted)
• 密度：
  1.281±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  25
• 可旋转键数：
  2
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  zinc(II) nitrate hexahydrate 、 2,8-di(pyridin-4-yl)dibenzo[b,d]thiophene 、 fumaric acid 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 72.0h， 以61%的产率得到{[Zn(2,8-di( pyridin-4-yl)dibenzothiophene )(fumaric acid(-2H))]}n
  参考文献：
  名称：

  Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles

  摘要：

  这篇论文报告了两种聚醚环化合物金属-有机框架，并对它们的倾斜/平行嵌套模式进行了理论研究。

  DOI：

  10.1039/c5dt04462f
• 作为产物：
  描述：

  2,8-二溴二苯并噻吩 、 吡啶-4-硼酸 在 四(三苯基膦)钯 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以84%的产率得到2,8-di(pyridin-4-yl)dibenzo[b,d]thiophene
  参考文献：
  名称：

  Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles

  摘要：

  这篇论文报告了两种聚醚环化合物金属-有机框架，并对它们的倾斜/平行嵌套模式进行了理论研究。

  DOI：

  10.1039/c5dt04462f

文献信息

• Synthesis and structure of a cobalt coordination polymer based on 2,8-di(pyridin-4-yl)dibenzothiophene and 4,4-dicarboxydiphenylsulfone
  作者：Yan Jiao、Dan-Xia Zhao、Kai-Ping Yang、Xin Liu、Cheng-Yan Huang、Ming-Dao Zhang、Min-Dong Chen

  DOI：10.1515/znb-2015-0196

  日期：2016.4.1

  A new coordination polymer [Co₂(DPDBT)₂(DCPS)₂(H₂O)](H₂O)} _n (1) [DPDBT = 2,8-di(pyridin-4-yl)dibenzothiophene, H₂DCPS = 4,4′-dicarboxydiphenyl sulfone], was synthesized under solvothermal conditions. Complex 1 exhibits a 2D structure with two different kinds of binuclear cobalt cluster units. The UV/Vis spectra of 1 and of the ligands were investigated, indicating that complex 1 is a potential wide gap semiconductor material.

  在溶剂热条件下合成了一种新的配位聚合物 [Co₂(DPDBT)₂(DCPS)₂(H₂O)](H₂O)}_n (1) [DPDBT=2,8-二(吡啶-4-基)二苯并噻吩，H₂DCPS=4,4'-二羧基二苯基砜]。配合物1表现出一种二维结构，其中包含两种不同类型的双核钴簇单元。对配合物1和配体的紫外/可见光谱进行了研究，结果表明配合物1是一种潜在的宽带隙半导体材料。

• Non‐Templated Assembly of <i>D_5h</i>‐Symmetric Pd₅L₁₀ Rings by Precise Ligand Angle Adjustment
  作者：Laura Neukirch、Milan D. Kulas、Julian J. Holstein、Guido H. Clever

  DOI：10.1002/chem.202400132

  日期：——

  We report a series of Pd(II)_nL_2n coordination rings for which nuclearity is controlled by the binding angle of the corresponding bis‐monodentate bridging ligands. Judicious choice of the angle within a family of rather rigid ligands allowed for the first‐time to synthesize a homoleptic five‐membered Pd₅L₁₀ ring that does not require any template to form. We demonstrate that control over the ring size is maintained both in the solid‐, solution‐, and gas‐phase. Two X‐ray structures of five‐membered rings from ligands with ideal angles (yielding a perfect pentagonal ring) vs. suboptimal angles (resulting in a highly distorted structure) illustrate the importance of the correct ligand geometry. A mathematical model for estimating the expected ring size based on the ligand angle was derived and DFT computations show that ring‐strain is the major factor determining the assembly outcome.

  摘要 我们报告了一系列 Pd(II)nL2n 配位环，它们的核性受控于相应的双单齿桥配体的结合角。通过在一系列相当刚性的配体中明智地选择角度，我们首次合成了无需任何模板即可形成的同色五元 Pd5L10 配位环。我们证明，在固相、溶液相和气相中都能保持对环尺寸的控制。两个五元环的 X 射线结构分别来自理想角度（形成完美的五角环）和次理想角度（形成高度扭曲的结构）的配体，说明了正确的配体几何形状的重要性。根据配体角度推导出了一个估算预期环尺寸的数学模型，DFT 计算表明，环应变是决定组装结果的主要因素。
• A trilaminar cobalt coordination network with trinuclear and uninuclear building units
  作者：Ming-Dao Zhang、Bao-Hui Zheng、Yan Jiao、Min-Dong Chen

  DOI：10.1016/j.mencom.2014.04.020

  日期：2014.5

  The new coordination polymer [Co-4(DPDBT)(5)(fuma)(4)(H2O)(2)](NO3)(4)(H2O)(7)}(n), where DPDBT is 2,8-di(pyridin-4-yl)dibenzo[b,d]thiophene and fuma is fumarate dianion, was prepared; X-ray diffraction analysis revealed that it exhibits a 2D gek2 network with the coexistence of trinuclear and uninuclear building units.
• Luminescent properties, internal hydrogen bonds and π–π interactions of Cd(II), Zn(II), Co(II) complexes based on 2,8-di(pyridin-4-yl)dibenzothiophene and dicarboxylate ligands
  作者：Cheng-Yan Huang、Jie Wang、Zhi-Yuan Ding、Kai Cui

  DOI：10.1016/j.molstruc.2015.01.020

  日期：2015.4

  Based on a V-shaped N-containing ligand [2,8-di(pyridin-4-yl)dibenzothiophene, DPDBT], three new coordination polymers with different dimensionality, namely, [Cd-2(DPDBT)(2)(DCPS)(2)(H2O)](H2O)](n) (1), [Zn(DPDBT)(2)(5-OH-bdc]}(n) (2) and [Co(DPDBT)(2)(H2O)(4)](hfipbb)](n) (3), [H2DCPS = 4,4'-dicarboxydiphenyl sulfone, 5-OH-H(2)bdc = 5-hydroxyisophthalic acid, H(2)hfipbb = 4,4'-(Hexafluoroisopropylidene) bis(benzoic acid)], have been synthesized under solvothermal conditions. Complex I exhibits a 2D structure with two different kinds of binuclear cadmium cluster units. The formation from OD, 1D, 2D -> 3D structures with hydrogen bonds and pi-pi interactions in 1-3 were investigated in details. In addition, luminescent properties of 1, 2 and related free ligands in the solid state have also been studied. (C) 2015 Elsevier B.V. All rights reserved.
• Architectures and DFT calculations of polyrotaxane MOFs with nanoscale macrocycles
  作者：Ming-Dao Zhang、Bao-Hui Zheng、Liang Chen、Min-Dong Chen、Tao Tao、Kai Chen、Hui Cao

  DOI：10.1039/c5dt04462f

  日期：——

  This paper reports two polyrotaxane metal–organic frameworks and theoretical investigations of their inclined/parallel interlocking modes.

  这篇论文报告了两种聚醚环化合物金属-有机框架，并对它们的倾斜/平行嵌套模式进行了理论研究。