m-fluoroanilinium tetrafluoroborate | 1275595-48-6

• 英文名称: m-fluoroanilinium tetrafluoroborate
• 英文别名: [m-fluoroanilinium]BF4；[m-FAni]BF4
• CAS: 1275595-48-6
• 化学式: BF₄*C₆H₇FN
• 分子量: 198.931
• InChiKey: APIYILCIQSYWBQ-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  2.82
• 重原子数：
  13.0
• 可旋转键数：
  0.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 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：

  (S)-trans-anti-trans-dicyclohexano-18-crown-6 、 tetrabutylammonium bis(1,3-dithiole-2-thione-4,5-dithiolate)niccolate(III) 、 m-fluoroanilinium tetrafluoroborate 以 乙腈 为溶剂， 生成 (m-fluoroanilinium)(meso-dicyclohexano[18]crown-6)[Ni(2-thioxo-1,3-dithiole-4,5-dithiolate)2]
  参考文献：
  名称：

  [ m-氟苯胺] [二环己基[18] cro-6] [Ni（dmit）2 ] †中[Ni（dmit）2 ] -阴离子的铁磁耦合†

  摘要：

  [的铁磁耦合镍（dmit）2] –通过侧面的阴离子层硫–硫 沿阴离子短轴的相互作用是通过使用柔性的超分子阳离子实现的 （米-fluoroanilinium +）（内消旋-dicyclohexano [18]冠-6）。

  DOI：

  10.1039/b920600k

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
• Supramolecular cations of (m-halogenated-anilinium)(dibenzo[18]crown-6) in Keggin [SMo₁₂O₄₀²⁻] polyoxometallates
  作者：J. Xiong、K. Kubo、S. Noro、T. Akutagawa、T. Nakamura

  DOI：10.1039/c4ce01988a

  日期：——

  Four supramolecular cations (m-XAni+)(DB[18]crown-6) (X = F, Cl, Br or I; Ani+ = anilinium ion; DB[18]crown-6 = dibenzo[18]crown-6) were introduced into crystals of a Keggin [SMo12O402−] polyanion to form [(m-XAni+)(DB[18]crown-6)]2[SMo12O402−]·4CH3CN (1, 2, 3 or 4 for X = F, Cl, Br or I) through a hydrogen-bonding interaction. Crystals 1, 2, 3 and 4, which were isomorphous to each other, crystallized in the monoclinic space group P21/n. Supramolecular cations (m-XAni+)(DB[18]crown-6) were constructed by a N–H+⋯O hydrogen-bonding interaction. [SMo12O402−] polyoxoanions were infinitely extended in three dimensions through a weak C–H⋯O hydrogen-bonding interaction with DB[18]crown-6. Disorder of the halogen atoms at the meta-position was observed in crystals 1, 2 and 3. The rotational freedom of the (m-XAni+) cations was suppressed because of weak interactions with surrounding molecules.

  四种超分子阳离子(m-XAni+)(DB[18]crown-6) (X = F, Cl, Br 或 I；Ani+ = an取代铵离子；DB[18]crown-6 = 二苯并[18]冠-6) 被引入到 Keggin [SMo12O402−] 聚阴离子的晶体中，通过氢键相互作用形成[(m-XAni+)(DB[18]crown-6)]2[SMo12O402−]·4CH3CN (X = F, Cl, Br 或 I分别对应1, 2, 3或4)。晶体1, 2, 3和4互为同构，晶系为单斜晶系，空间组为P21/n。超分子阳离子(m-XAni+)(DB[18]crown-6)是通过N–H+–O氢键相互作用构建的。[SMo12O402−]聚氧阴离子通过与DB[18]crown-6之间的弱C–H–O氢键相互作用在三维空间中无限延伸。在晶体1, 2和3中观察到了卤素原子在间位的无序现象。由于与周围分子的弱相互作用，(m-XAni+)阳离子的旋转自由度受到抑制。
• Supramolecular cations of the m-fluoroanilinium(dibenzo[18]crown-6) in ferromagnetic salt
  作者：Toru Endo、Tomoyuki Akutagawa、Shin-ichiro Noro、Takayoshi Nakamura

  DOI：10.1039/c0dt01140a

  日期：——

  A supramolecular cation of (m-FAni+)(DB[18]crown-6), where m-FAni+ and DB[18]crown-6 denote m-fluoroanilinium+ and dibenzo[18]crown-6, respectively, which is the polar unit rotating in the ferroelectric crystal of (m-FAni+)(DB[18]crown-6)[Ni(dmit)2]−, was introduced into a ferromagnetic [MnCr(oxalate)3]− salt as the counter cation. The crystal structure of (m-FAni+)(DB[18]crown-6)[MnCr(oxalate)3]−(CH3OH)(CH3CN) (1) is constructed from alternating layers of a two-dimensional honeycomb layer of [MnCr(oxalate)3]− and (m-FAni+)(DB[18]crown-6) supramolecular cations. The anionic layer is composed of MnII and CrIII ions with S = 5/2 and S = 3/2 spins, respectively, bridged by the oxalate anions, which show ferromagnetic ordering at 5.5 K. The supramolecular structure is formed through the formation of hydrogen bonds between the ammonium hydrogen atoms of the m-FAni+ cations and the oxygen atoms of the DB[18]crown-6 cavity. No orientational disorder of the fluorine atoms was observed in our X-ray structural analysis, suggesting that a two-fold flip-flop motion of the m-FAni+ cations does not occur in the salt. The rotational freedom of the m-FAni+ cations in the salt is restricted by the steric hindrance from neighbouring DB[18]crown-6 molecules. A design strategy for the rotation in a salt is discussed, based on the volume that the supramolecular cations occupy in the unit cell.

  (m-FAni+)(DB[18]冠醚-6) 的超分子阳离子，其中 m-FAni+ 和 DB[18]冠醚-6 分别代表 m-氟苯胺阳离子和二苯并[18]冠醚-6，该阳离子是在 (m-FAni+)(DB[18]冠醚-6)[Ni(dmit)2]− 的铁电晶体中旋转的极性单元，被引入到铁磁性 [MnCr(草酸根)3]− 盐中作为对离子。 (m-FAni+)(DB[18]冠醚-6)[MnCr(草酸根)3]−(CH3OH)(CH3CN) (1) 的晶体结构是由二维蜂窝状的 [MnCr(草酸根)3]− 层与 (m-FAni+)(DB[18]冠醚-6) 超分子阳离子交替层组成。阴离子层由 S = 5/2 的 MnII 离子和 S = 3/2 的 CrIII 离子构成，它们通过草酸根阴离子桥接，在 5.5 K 下显示出铁磁排序。超分子结构是通过 m-FAni+ 阳离子的铵氢原子与 DB[18]冠醚-6 空腔的氧原子之间形成氢键而形成的。在我们的 X 射线结构分析中未观察到氟原子的取向无序，表明 m-FAni+ 阳离子在盐中并未发生双重翻转运动。盐中 m-FAni+ 阳离子的旋转自由度受到邻近 DB[18]冠醚-6 分子的立体障碍限制。基于超分子阳离子在单元格中占据的体积，讨论了一种在盐中旋转的设计策略。
• Stable Ferromagnetic Crystal of Two‐Dimensional Manganese‐Chromium Oxalate with Supramolecular Cation
  作者：Kazuya Kubo、Masashi Yoshitake、Norihisa Hoshino、Shin‐ichiro Noro、Tomoyuki Akutagawa、Takayoshi Nakamura

  DOI：10.1002/ejic.202000149

  日期：2020.5.10

  by alternate stacking of a two‐dimensional honeycomb layer of [MnIICrIII(oxalate)3]–} and the supramolecular cations. Cyclohexyl moieties of tst‐DCH[18]crown‐6 penetrated the pores of the honeycomb layers, excluding solvent molecules in the crystal. The anionic layers showed ferromagnetic order of MnII and CrIII ions with S = 5/2 and S = 3/2 spins, respectively, at 5.5 K. Although the m‐FAni+ showed

  （m -FAni +）（tST- DCH [18] crown - 6）的超分子阳离子，其中m- FAni +和tST- DCH [18] crown - 6表示m-氟苯胺基和反式-反式-反式-二环己基[ 18]冠- 6，分别引入到一个铁磁[锰II铬III（草酸盐）3 ] - }层以获得稳定的有机-无机杂化晶体。的晶体结构（米-FAni +）（TST -DCH [18]冠-6）[锰II铬III（草酸盐）3 ] - }由[Mn中的二维蜂窝状层的交替层叠构造II铬III（草酸盐）3 ] -和超分子阳离子}。的环己基部分TST -DCH [18]冠- 6穿透孔的蜂窝层的，不包括在晶体中的溶剂分子。阴离子层表现出的Mn铁磁有序II和Cr III离子与小号= 5/2和小号分别= 3/2自旋，在5.5 K.虽然米-FAni + 相对于芳基环的180°旋转显示出无序，在介电响应中没有观察到明显的异常，表明该无序是静态的。
• 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
  作者：David Aguilà、Olivier Jeannin、Marc Fourmigué、Ie-Rang Jeon

  DOI：10.1021/acs.inorgchem.8b00983

  日期：2018.7.2

  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.