[4-(4,4,5,5-tetramethyl-1-oxydo-3-oxyl-4,5-dihydro-3H-imidazol-2'-yl)-1-methylpyridinium] iodide | 137731-03-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: [4-(4,4,5,5-tetramethyl-1-oxydo-3-oxyl-4,5-dihydro-3H-imidazol-2'-yl)-1-methylpyridinium] iodide
• 英文别名: 4-(4,4,5,5-tetramethyl-1-oxido-3-oxyl-4,5-dihydro-3H-imidazol-2'-yl)-1-methylpyridinium iodide；2-(4-N-methyl-pyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl 3-N-oxide iodide；2-(4-N-methylpyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-N-oxide iodide；2-(4-N-methylpyridinium)-4,4,5,5-tetramethy-4,5-dihydro-1H-imidazol-1-oxyl-3-N-oxide iodide；2-(1-methylpyridinium-4-yl)-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide iodide；2-(1-methylpyridinium-4-yl)-4,4,5,5-tetramethylimidazoline-1-oxyl-3-oxide iodide
• CAS: 137731-03-4
• 化学式: C₁₃H₁₉N₃O₂*I
• 分子量: 376.217
• InChiKey: XMYZAVZVQCUYOQ-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -2.01
• 重原子数：
  19.0
• 可旋转键数：
  1.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.54
• 拓扑面积：
  53.09
• 氢给体数：
  0.0
• 氢受体数：
  2.0

反应信息

• 作为反应物：
  描述：

  (Bu₄N)₂[Cu(opba)] 、 [4-(4,4,5,5-tetramethyl-1-oxydo-3-oxyl-4,5-dihydro-3H-imidazol-2'-yl)-1-methylpyridinium] iodide 以 二氯甲烷 为溶剂， 生成 bis(2-(1-methylpyridinium-4-yl)-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide) {o-phenylenebis(oxamato)copper(II)} monohydrate
  参考文献：
  名称：

  Chemistry and Physics of a Molecular-Based Magnet Containing Three Spin Carriers, with a Fully Interlocked Structure

  摘要：

  The compound of formula (rad)(2)Mn-2[Cu(opba)](3)(DMSO)(2).2H(2)O (hereafter abbreviated as (rad)(2)Mn2Cu3) has been synthesized; rad(+) stands for the radical cation 2-(1-methylpyridinium-4-yl)-4,4,5,5-tetramethylimidazoline-1-oxyl 3-oxide, and opba stands for o-phenylenebis(oxamato). The crystal structure has been solved (space group, Cc; lattice parameters, a = 25.379(3) Angstrom, b = 25.146(3) Angstrom, c = 18.845(6) Angstrom, beta = 131.52(4)degrees, Z = 4) and has revealed quite an unusual architecture. The structure consists of two nearly perpendicular graphite-like networks with edge-sharing hexagons. The corners of each hexagon are occupied by Mn(II) ions, and the middles of the edges by Cu(II) ions. The two networks are interlocked, the center of each hexagon being occupied by a Cu(II) ion belonging to a perpendicular hexagon. (rad)(2)Mn2Cu3 contains three kinds of spin carriers: Mn(II) and Cu(II) ions, antiferromagnetically coupled through oxamato bridges, and rad(+) radical cations, bridging the Cu(II) ions through the nitronyl nitroxide groups and forming rad(+)-Cu(II) chains. The magnetic and EPR properties of (rad)(2)Mn2CU3 have been studied in some detail. The temperature dependence of chi(M) T (chi(M) being the molar magnetic susceptibility and T the temperature) shows a minimum around 115 K characteristic of a ferrimagnetic behavior and then a divergence as T approaches the very low temperatures. The temperature dependence of the magnetization has confirmed that a long-range magnetic ordering occurs at T-c = 22.5 K. The field dependence of the magnetization, M = f(H), has been measured at 4.2 K up to 200 kOe. The compound behaves as a soft magnet, with a very weak coercive field. The M = f(H) curve shows an extremely high zero-field susceptibility, as expected for a magnet and then a smooth increase of M as H increases. This behavior has been attributed to the progressive alignment of the rad(+) spins along the field direction. In zero field, the radical cations are antiferromagnetically coupled with the Mn2Cu3 metal core, a situation which probably results from ferromagnetic interactions between nearest neighbor spin carriers along the rad(+)-Cu(II) chains. The average value of the rad(+)-Cu(II) interaction parameter has been estimated from the high-field range of the M = f(H) curve and found as J(radCu) = 11.5 cm(-1) (H=-J(radCu)S(rad).S-Cu) The X-band powder EPR spectra have also been investigated. Above T-c the spectra show a single resonance centered at g = 1.995 at 290 K and at g = 1.955 at 23 K. At T-c new features appear, which are strongly temperature dependent. A qualitative picture of the ferromagnetic resonance in (rad)(2)Mn2Cu3 has been proposed. All the structural and physical data have been discussed, and some perspectives of our findings have been presented.

  DOI：

  10.1021/ja00088a023
• 作为产物：
  描述：

  4,4,5,5-tetramethylimidazoline-1-oxyl-2-p-pyridyl-3-oxide 、 碘甲烷 生成 [4-(4,4,5,5-tetramethyl-1-oxydo-3-oxyl-4,5-dihydro-3H-imidazol-2'-yl)-1-methylpyridinium] iodide
  参考文献：
  名称：

  Awaga, Kunio; Inabe, Tamotsu; Nakamura, Takayoshi, Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 232, p. 69 - 78

  摘要：

  DOI：

文献信息

• [Cr(dpa)(ox)2]–: a new bis-oxalato building block for the design of heteropolymetallic systems. Crystal structures and magnetic properties of PPh4[Cr(dpa)(ox)2], AsPh4[Cr(dpa)(ox)2], Hdpa[Cr(dpa)(ox)2]·4H2O, Rad[Cr(dpa)(ox)2]·H2O and Sr[Cr(dpa)(ox)2]2·8H2O (dpa = 2,2′-dipyridylamine)
  作者：Rodrigue Lescouëzec、Gabriela Marinescu、M. Carmen Muñoz、Dominique Luneau、Marius Andruh、Francesc Lloret、Juan Faus、Miguel Julve、Jose′ Antonio Mata、Rosa Llusar、Joan Cano

  DOI：10.1039/b104469a

  日期：——

  The new complexes of formulae PPh4[Cr(dpa)(ox)2] (1), AsPh4[Cr(dpa)(ox)2] (2), Hdpa[Cr(dpa)(ox)2]·4H2O (3), Rad[Cr(dpa)(ox)2]·H2O (4) and Sr[Cr(dpa)(ox)2]2·8H2O (5) [PPh4  = tetraphenylphosphonium cation; AsPh4  = tetraphenylarsonium cation; dpa = 2,2′-dipyridylamine; ox = oxalate dianion; Rad = 2-(4-N-methylpyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazol-1-oxyl-3-N-oxide] have been prepared

  分子式PPh 4 [Cr（dpa）（ox）2 ]（1），AsPh 4 [Cr（dpa）（ox）2 ]（2），Hdpa [Cr（dpa）（ox）2 ]·4H的新配合物2 O（3），Rad [Cr（dpa）（ox）2 ]·H 2 O（4）和Sr [Cr（dpa）（ox）2 ] 2 ·8H 2 O（5）[PPh 4  =四苯基phosph阳离子; AsPh 4  =四苯基ar阳离子；dpa ＝ 2，2′-二吡啶胺；ox =草酸盐二价阴离子；Rad = 2-（4- N-甲基吡啶鎓）-4,4,5,5-四甲基-4,5-二氢-1 H-咪唑-1-氧基1-3 N-氧化物]并通过单晶X射线衍射表征。1-4的结构由离散的[Cr（dpa）（ox）2 ] -阴离子，四苯基phosph（1），四苯基ar（2），单质子化的Hdpa（3）和一价自由基（4）阳离子和不配位的水分子（2）组成– 4）。铬环境中1 - 4是扭曲的八面体，Cr-O键距离在1
• Hybrid Magnetic Materials Based on Nitroxide Free Radicals and Extended Oxalato‐Bridged Bimetallic Networks
  作者：Antonio Alberola、Eugenio Coronado、Carlos Giménez‐Saiz、Carlos J. Gómez‐García、Francisco M. Romero、Ana Tarazón

  DOI：10.1002/ejic.200400695

  日期：2005.1

  p-rad and m-rad series, i.e. m-rad derivatives have smaller values for the critical temperatures and coercive fields. We also report on the X-ray crystal structures and magnetic properties of p-rad[Mn(H2O)Cr(ox)3]·2H2O (7) and m-rad[Mn(H2O)2Cr(ox)3]·2H2O (8), two extended oxalato-bridged compounds with new topologies. Compound 7 is antiferromagnetic and its structure is a 3D achiral lattice in which

  一系列分子式为 p-rad[MIICr(ox)3] [M = Mn (1), Co (2), Ni (3), Zn (4)] 和 m-rad[MIICr( ox)3] [M = Mn (5), Co (6)]，其中在吡啶环的 3 (m-rad) 或 4 (p-rad) 位置带有硝酰基氮氧化合物部分的 N-甲基吡啶鎓阳离子与二维蜂窝状草酸桥联双金属晶格已通过交流和直流磁化率测量和 EPR 光谱制备和研究。一般而言，这些磁体的物理性质不会因硝酰基氮氧自由基的插入而显着改变，尽管这些顺磁性分子似乎与无机网络的相互作用很弱，如 EPR 光谱所示。在 p-rad 和 m-rad 系列之间也可以观察到一些差异，即 m-rad 导数对于临界温度和矫顽场具有较小的值。我们还报告了 p-rad[Mn(H2O)Cr(ox)3]·2 (7) 和 m-rad[Mn( )2Cr(ox)3]·2 的 X
• Hexachlororhenate(IV) salts of organic radical cations
  作者：Ricardo González、Francisco Romero、Dominique Luneau、Donatella Armentano、Giovanni De Munno、Carlos Kremer、Francesc Lloret、Miguel Julve、Juan Faus

  DOI：10.1016/j.ica.2005.06.066

  日期：2005.9

  Abstract The ionic salts ( p -rad) 2 [ReCl 6 ] ( 1 ) and ( m -rad) 2 [ReCl 6 ] ( 2 ) ( p / m -rad = 2-(4/3- N -methylpyridinium)-4,4,5,5-tetramethyl-4,5-dihydro-1 H -imidazol-1-oxyl-3- N -oxide) have been prepared and their crystal structures determined by single-crystal X-ray diffraction. The nitronyl nitroxide cations in compound 1 show a layered disposition, whereas the [ReCl 6 ] 2− units are placed

  摘要离子盐（p -rad）2 [ReCl 6]（1）和（m -rad）2 [ReCl 6]（2）（p / m -rad = 2-（4 / 3- N-甲基吡啶）-制备了4,4,5,5-四甲基-4,5-二氢-1 H-咪唑-1-氧基1-3 N-氧化物，并通过单晶X射线衍射确定了它们的晶体结构。化合物1中的亚硝酰基氮氧化物阳离子显示出层状分布，而[ReCl 6] 2-单元位于这些层之间。化合物2中的亚硝酰基氮氧化物阳离子采用六边形排列，但不会形成层。在2–300 K的温度范围内研究了1和2的体磁特性。这两种化合物均显示出微弱但重要的分子间反铁磁相互作用。
• Sugimoto, Toyonari; Tsujii, Masaya; Murahashi, Eiji, Molecular Crystals and Liquid Crystals Science and Technology, Section A: Molecular Crystals and Liquid Crystals, 1993, vol. 232, p. 117 - 134
  作者：Sugimoto, Toyonari、Tsujii, Masaya、Murahashi, Eiji、Nakatsuji, Hiroshi、Yamauchi, Jun、et al.

  DOI：——

  日期：——
• Nitroxide Radicals as Templating Agents in the Synthesis of Magnets Based on Three-Dimensional Oxalato-Bridged Heterodimetallic Networks
  作者：Gloria Ballester、Eugenio Coronado、Carlos Giménez-Saiz、Francisco M. Romero

  DOI：10.1002/1521-3773(20010216)40:4<792::aid-anie7920>3.0.co;2-l

  日期：2001.2.16