| 1520917-67-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 1520917-67-2
• 化学式: BF₄*C₇H₈FN*H
• 分子量: 212.958
• InChiKey: YOWWBFPDZVZYDT-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  3.13
• 重原子数：
  14.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  26.02
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  18-冠醚-6 、 以 甲醇 为溶剂， 生成
  参考文献：
  名称：

  Mn^III–Fe^III Heterometallic Compounds within Hydrogen-Bonded Supramolecular Networks Promoted by an [Fe(CN)₅(CNH)]^2– Building Block: Structural and Magnetic Properties

  摘要：

  The reaction of [Fe(CN)(6)](3-) and [Mn(acacen)](+) (H(2)acacen = N,N'-bis(acetylacetone)ethylenediamine) building units in the presence of supramolecular cations, [(F-Anil) (18-crown-6)](+) (F-Anil(+) = 3-fluoroanilinium) or [(Me-F-Anil)(18-crown-6)](+) (Me-F-Anil(+) = 3-fluoro-4-methylanilinium), affords two new bimetallic compounds, [(F-Anil)(18-crown-6)][Mn-(acacen)Fe(CN)(5)(CNH)]center dot MeOH (1) and [(Me-F-Anil)(18-crown-6)][Mn-(acacen)(MeOH)Fe(CN)(5)(CNH)]center dot MeOH (2), nrespectively. Compound 1 exhibits a one-dimensional topology, while compound 2 is a dinuclear discrete system due to the coordination of a MeOH molecule at the axial position of the [Mn(acacen)](-) unit. For both systems, the acidity of the corresponding supramolecular cation triggers Fe-III moiety as [Fe(CN)(5)(CNH)](2-). Moreover, the resulting -CNH ligand induces hydrogen bonding interactions connecting the chains for 1 or the molecules for 2 into higher dimensional supramolecular networks. Magnetic properties of compounds incorporating these [Fe(CN)5(CNH)](2-) building blocks were, for the first time, thoroughly investigated, indicating a three-dimensional antiferromagnetic order of single-chain magnets for 1 and an antiferromagnetically interacting S = 3/2 spin ground state for 2.

  DOI：

  10.1021/acs.inorgchem.8b00983

文献信息

• Self-assembled Structure of Inorganic–Organic Hybrid Crystals Based on Keggin Polyoxometallates [SMo₁₂O₄₀^2–] and Supramolecular Cations
  作者：Jun Xiong、Kazuya Kubo、Shin-ichiro Noro、Tomoyuki Akutagawa、Takayoshi Nakamura

  DOI：10.1021/acs.cgd.5b01388

  日期：2016.2.3

  network structure of inorganic–organic hybrid crystals, we synthesized a series of assemblies based on polyoxometallates (POMs) [SMo12O402–] and different supramolecular cations consisting of anilinium and crown ether derivatives. The compounds [(m-XAni+)(B[18]crown-6)]2[SMo12O402–] (Ani+ = anilinium; B[18]crown-6 = benzo[18]crown-6; X = F (1), Cl (2), Br (3), or I (4)), [(4-MeAni+)(B[18]crown-6)]2[SMo12O402–]·CH3CN

  为了研究无机-有机杂化晶体的网络结构，我们合成了一系列基于多金属氧酸盐（POM）[SMo 12 O 40 2– ]以及由苯胺和冠醚衍生物组成的不同超分子阳离子的组装体。化合物[（m -XAni +）（B [18] crown-6）] 2 [SMo 12 O 40 2– ]（Ani + =苯胺； B [18] crown-6 =苯并[18] crown-6； X = F（1），Cl（2），Br（3）或I（4）），[（4-MeAni +）（B [18] crown-6）] 2 [SMo 12 O40 2– ]·CH 3 CN（5），[（4-MeAni +）（DB [18] crown-6）] 2 [SMo 12 O 40 2– ]·2CH 3 CN（6），[（3- F-4-MeAni +）（DB [18] crown-6）] 2 [SMo 12 O 40 2– ]·2CH 3 CN（7）和[（3-F-4-MeAni
• Design of Crystalline Spaces for Molecular Rotations in Crystals
  作者：Zun-qi Liu、Kazuya Kubo、Shin-ichiro Noro、Tomoyuki Akutagawa、Takayoshi Nakamura

  DOI：10.1021/cg4013262

  日期：2014.2.5

  4-Methylanilinium derivatives were used to introduce spaces for molecular rotation in crystals. The [Ni(dmit)(2)](-) (dmit(2-) = 2-thioxo-1,3-dithiole-4,5-dithiolate) salts with supramolecular cations of dibenzo[18]crown-6 (DB[18]crown-6) and 4-methylanilinium derivatives, (4-methylanilinium(+))(DB[18]crown-6)[Ni(dmit)(2)](-) (1), (2-fluoro-4-methylanilinium(+))(DB[18]crown-6)[Ni(dmit)(2)](-) (2), and (3-fluoro-4-methylanilinium(+))(DB[18]crown-6)[Ni(dmit)(2)](-) (3) were synthesized. The potential energy curves for the molecular rotations of the cations in the crystals had double minimum shapes with maxima of 100, 210, and 230 kJ mol(-1) for crystals 1, 2, and 3, respectively. Introduction of a methyl substituent at the p-position was effective in reducing the potential energy maxima. For crystals 2 and 3, large dielectric responses originating from the flip-flop motions of the cationic molecules were observed upon applying an AC voltage. The temperature-dependent magnetic susceptibilities of complexes 1, 2, and 3 followed the Curie-Weiss law, showing weak antiferromagnetic interactions.