para-bis(3-acetylacetone)benzene | 14638-66-5

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: para-bis(3-acetylacetone)benzene
• 英文别名: 3,3'-(1,4-Phenylene)bis(pentane-2,4-dione)；3-[4-(2,4-dioxopentan-3-yl)phenyl]pentane-2,4-dione
• CAS: 14638-66-5
• 化学式: C₁₆H₁₈O₄
• 分子量: 274.317
• InChiKey: DXDMMVOALJKTKF-UHFFFAOYSA-N

物化性质

• 熔点：
  186-187 °C(Solv: ligroine (8032-32-4); benzene (71-43-2))
• 沸点：
  388.2±37.0 °C(Predicted)
• 密度：
  1.123±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.1
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  68.3
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  para-bis(3-acetylacetone)benzene 在 一水合肼 作用下， 以 乙醇 为溶剂， 生成 3,3'-(1,3-xylylene)-bis(3-methyl-5-pyrazolyl)
  参考文献：
  名称：

  Pro-porous Coordination Polymers of the 1,4-Bis((3,5-dimethyl-1H-pyrazol-4-yl)-methyl)benzene Ligand with Late Transition Metals

  摘要：

  Solvothermal reactions of the flexible, pyrazole-based 1,4-bis((3,5-dimethyl-1H-pyrazol-4-yl)methyl)benzene ligand (H2BDMPX) with late transition metal ions allowed the isolation of the four coordination compounds M-x(BDMPX) (x = 1 for M = Zn, 1; Co, 2; Cd, 3; x = 2 for M = Cu, 4). The investigation of the thermal behavior assessed the high thermal robustness of these materials, which are stable in air at least up to 300 degrees C, with the Cd(II) derivative starting to decompose only around 500 degrees C. As retrieved by ab initio X-ray powder diffraction, the isomorphous compounds 1-3 possess a dense 3-D network featuring rhombic motifs hinged about rigid and parallel chains of tetrahedral MN4 chromophores. As demonstrated by thermodiffractometric measurements, temperature increase triggers framework flexibility. The latter is at work also when N-2 adsorption is assayed at 77 K:1 and 2 show permanent porosity, with BET and Langmuir specific surface areas of 515, 667 m(2)/g and 209, 384 m(2)/g, respectively. 1 and 2 thus represent an intriguing example of "porosity without pores", their pro-porous nature being explained in terms of the flexibility of the rhombic motifs, stimulated by the gas probe and facilitated by the nature of the ligand.

  DOI：

  10.1021/ic2013705
• 作为产物：
  描述：

  对苯二甲醛 、 乙酰丙酮 在 三甲基氯硅烷 、 sodium iodide 作用下， 以 乙腈 为溶剂， 生成 para-bis(3-acetylacetone)benzene
  参考文献：
  名称：

  Pro-porous Coordination Polymers of the 1,4-Bis((3,5-dimethyl-1H-pyrazol-4-yl)-methyl)benzene Ligand with Late Transition Metals

  摘要：

  Solvothermal reactions of the flexible, pyrazole-based 1,4-bis((3,5-dimethyl-1H-pyrazol-4-yl)methyl)benzene ligand (H2BDMPX) with late transition metal ions allowed the isolation of the four coordination compounds M-x(BDMPX) (x = 1 for M = Zn, 1; Co, 2; Cd, 3; x = 2 for M = Cu, 4). The investigation of the thermal behavior assessed the high thermal robustness of these materials, which are stable in air at least up to 300 degrees C, with the Cd(II) derivative starting to decompose only around 500 degrees C. As retrieved by ab initio X-ray powder diffraction, the isomorphous compounds 1-3 possess a dense 3-D network featuring rhombic motifs hinged about rigid and parallel chains of tetrahedral MN4 chromophores. As demonstrated by thermodiffractometric measurements, temperature increase triggers framework flexibility. The latter is at work also when N-2 adsorption is assayed at 77 K:1 and 2 show permanent porosity, with BET and Langmuir specific surface areas of 515, 667 m(2)/g and 209, 384 m(2)/g, respectively. 1 and 2 thus represent an intriguing example of "porosity without pores", their pro-porous nature being explained in terms of the flexibility of the rhombic motifs, stimulated by the gas probe and facilitated by the nature of the ligand.

  DOI：

  10.1021/ic2013705

文献信息

• Combination of single-molecule magnet behaviour and luminescence properties in a new series of lanthanide complexes with tris(pyrazolyl)borate and oligo(β-diketonate) ligands
  作者：Elena A. Mikhalyova、Matthias Zeller、Jerry P. Jasinski、Raymond J. Butcher、Luca M. Carrella、Alexander E. Sedykh、Konstantin S. Gavrilenko、Sergey S. Smola、Michael Frasso、Sebastian Calderon Cazorla、Kuluni Perera、Anni Shi、Habib G. Ranjbar、Casey Smith、Alexandru Deac、Youlin Liu、Sean M. McGee、Vladimir P. Dotsenko、Michael U. Kumke、Klaus Müller-Buschbaum、Eva Rentschler、Anthony W. Addison、Vitaly V. Pavlishchuk

  DOI：10.1039/d0dt00600a

  日期：——

  A series of tris(pyrazolyl)borate mono-, di- and trinuclear complexes, [Tp2Ln]nX (Ln = Eu, Tb, Gd, Dy, Xn− = various mono-, bis- and tris(β-diketonates) has been prepared. The Tb3+ and Dy3+ complexes are luminescent single molecular magnets (SMM) and exhibit luminescence quantum efficiencies up to 73% for the Tb3+ and 4.4% for the Dy3+ compounds. Similar Eu3+ complexes display bright emission only

  一系列的三（吡唑基）硼酸盐，二-和三核络合物，[TP 2 LN] Ñ X（Ln为铕，铽，钆，镝，X ñ - =各种单，二和三（β-二酮化物）已被制备。所述TB 3+和Dy 3+配合物是发光单分子磁体（SMM）和显示出的发光量子效率高达73％的铽3+和4.4％的镝3+化合物。Eu的类似的3 +配合物仅在较低温度下才会显示出明亮的发射光； Dy 3+和Tb 3+配合物在低温下在非零直流场中具有SMM行为，而多核Dy 3+即使在高达8 K的零dc场中，配合物也显示出缓慢的磁弛豫。对于Dy 3+和Tb 3+配合物，从动态磁测量得出的U eff值分别高达31和6 cm -1。研究发现，在一系列Dy 3+和Tb 3+化合物中，U eff和发光量子产率随化合物核数的增加和分子内Ln-Ln距离的缩短而降低。Δ奥巴赫根据低温发光光谱估算的α值明显高于根据交流磁数据获得的α值，这可能是由于其他过程参与了弛豫机
• Dinuclear Cu(II) Complexes of Isomeric Bis-(3-acetylacetonate)benzene Ligands: Synthesis, Structure, and Magnetic Properties
  作者：Marzio Rancan、Alessandro Dolmella、Roberta Seraglia、Simonetta Orlandi、Silvio Quici、Lorenzo Sorace、Dante Gatteschi、Lidia Armelao

  DOI：10.1021/ic3003806

  日期：2012.5.7

  to orient the two acetylacetone units along different angles and coordination vectors. The resulting para, meta, and ortho bis-(3-acetylacetonate)benzene ligands show efficient chelating properties toward Cu(II) ions. In the presence of 2,2′-bipyridine, they promptly react and yield three dimers, 1, 2, and 3, with the bis-acetylacetonate unit in bridging position between two metal centers. X-ray single

  设计并合成了高度通用的配位体，该配体具有通过苯环在碳3上连接的两个β-二酮酸酯基。将刚性芳族间隔基引入分子中，以使两个乙酰丙酮单元沿不同的角度和配位向量取向。所得的对，间和邻双-（3-乙酰丙酮酸酯）苯配体表现出对Cu（II）离子的有效螯合性能。在2,2'-联吡啶的存在下，它们迅速作出反应，并产生3个二聚体，1，2，和3，双乙酰丙酮酸酯单元处于两个金属中心之间的桥接位置。X射线单晶衍射表明，由于分子间的相互作用，化合物以固态形成超分子链。每个双核络合物显示出磁行为，该磁行为由结构参数和自旋极化效应的组合决定。值得注意的是，对数导数（1）在非常长的Cu···Cu距离（12.30Å ）上表现出适度的反铁磁耦合（J = -3.3 cm –1）。
• JPS559625A
  申请人：——

  公开号：JPS559625A

  公开（公告）日：1980-01-23