2-methylimidazole cation | 114550-92-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-methylimidazole cation
• 英文别名: 2-methylimidazolium；2-methyl-1H-imidazol-3-ium
• CAS: 114550-92-4
• 化学式: C₄H₇N₂
• 分子量: 83.113
• InChiKey: LXBGSDVWAMZHDD-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  6
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  29
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2-methylimidazole cation 、 氢溴酸 、 copper(ll) bromide 以 乙醇 为溶剂， 以45%的产率得到bis(2-methylimidazolium)tetrabromocuprate(II)
  参考文献：
  名称：

  Geometric and spectral characteristic of the tetrahalocuprate(II) complexes (HL)2CuX4 (X = Cl, Br). Crystal and molecular structures of bis(2-methylimidazolium) tetrabromocuprate(II)

  摘要：

  The crystal and molecular structures of bis(2-methylimidazolium) tetrabromocuprate(II) are determined. The linear dependences of the degree of distortion of the CuBr (4) (2-) coordination polyhedron on the protonation constant of the organic cation are revealed for the structures with theta < 140A degrees. The dependence of the hydrogen bond parameters (distances HaEuro broken vertical bar Br and NaEuro broken vertical bar Br, angle NHBr) on the degree of distortion of CuBr (4) (2-) is shown. The degree of distortion of CuX (4) (2-) (X = Cl, Br) is determined by the type of the organic cation and is almost the same for the CuBr (4) (2-) and CuCl (4) (2-) polyhedra. The empirical equations relating the degree of distortion of CuX (4) (2-) (X = Cl, Br) and the position of the Cu a dagger X ligand-to-metal charge-transfer band (nu LMCT) are obtained.

  DOI：

  10.1134/s1070328409070069
• 作为产物：
  描述：

  、 以 高氯酸 为溶剂， 生成 hexaquochromium(II) 、 2-methylimidazole cation
  参考文献：
  名称：

  Preparation of a series of (imidazole)pentaaquachromium(III) complexes and kinetics of their reduction by 1-hydroxy-1-methylethyl radicals

  摘要：

  A series of (imidazole) pentaaquachromium(III) complexes, (H2O)5Cr(Im-X,Y)3+ were prepared and characterized in acidic aqueous solution. These complexes are reduced by .C(CH3)2OH radicals with rate constants that vary with substituents on the imidazole ring. At 25-degrees-C the values of the rate constants, k/10(5) L mol-1 s-1 (X, Y), are 1.1 (1-CH3, H), 2.1 (2-CH3, H), 3.8 (4-CH3, H), 6.6 (H, H), 7.2 (4-CH3, 5-CONH2), and 16 (4-Cl, 5-Cl). A mechanism is proposed whereby the initial electron transfer takes place at coordinated imidazole, followed by a rapid intramolecular electron transfer to yield Cr(H2O)6(2+) and X,Y-ImH+.

  DOI：

  10.1021/ic00003a024

文献信息

• Synthesis, characterization, Hirshfeld surface analysis and theoretical calculation of new organic–inorganic hybrid material: (C4H7N2)6[As2W18O62]·4H2O
  作者：Marwa Dhifi、Safa Thabet、Ali Harchani、Amor Haddad

  DOI：10.1007/s13738-018-1554-1

  日期：2019.4

  [C4H7N2]6[As2W18O62]·4H2O (1) have been isolated by conventional solution method and characterized by single-crystal X-ray diffraction, infrared spectrum and UV–visible spectroscopies and thermogravimetric analysis. Hirshfeld surface analysis was performed to study the intermolecular interactions. Compound 1 crystallizes in hexagonal system, in a P-3 space group, with cell parameters a = 20.2904(2) Å,

  通过常规溶液法分离了基于道森聚阴离子[C 4 H 7 N 2 ] 6 [As 2 W 18 O 62 ]·4H 2 O（1）的新型杂化钨酸盐，并通过单晶X射线衍射，红外光谱对其进行了表征。光谱和紫外可见光谱以及热重分析。进行了Hirshfeld表面分析以研究分子间的相互作用。化合物1在P-3空间群的六方晶系中结晶，晶胞参数为a  = 20.2904（2）Å，b  = 20.2904（2）Å，c  = 16.8246（2）Å和aV  = 5998.38（11）埃3。化合物1表现出由Well-Dawson阴离子与（C 4 H 7 N 2）+阳离子和水分子连接而成的三维链。
• Bakac, Andreja; Butković, Vjera; Espenson, James H., Inorganic Chemistry, 1989, vol. 28, # 24, p. 4323 - 4326
  作者：Bakac, Andreja、Butković, Vjera、Espenson, James H.、Lovrić, Jasna、Orhanović, Matko

  DOI：——

  日期：——