1,3-二甲基-2-[4-氯苯乙烯基]苯并咪唑碘化物 | 581100-07-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 中文名称: 1,3-二甲基-2-[4-氯苯乙烯基]苯并咪唑碘化物
• 英文名称: 1,3-dimethyl-2-[4-chlorostyryl]benzimidazolium iodide
• CAS: 581100-07-4
• 化学式: C₁₇H₁₆ClN₂*I
• 分子量: 410.685
• InChiKey: CELKAPJHMUMZHS-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  0.83
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  8.81
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为产物：
  描述：

  4-氯苯甲醛 、 1,2,3-trimethylbenzimidazolium iodide 在 哌啶 作用下， 反应 0.02h， 以83%的产率得到1,3-二甲基-2-[4-氯苯乙烯基]苯并咪唑碘化物
  参考文献：
  名称：

  The experimental and DFT studies of 1,3-dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide

  摘要：

  1,3-Dimethyl-2-[4-chloro-styryl]-benzimidazolium iodide (1) was synthesized and characterized by X-ray diffraction, H-1 NMR, MS, IR, UV-vis spectra and elemental analysis. The crystals are monoclinic, space group P2(1)/c, with a = 12.507(3) angstrom, b = 7.3259(19) angstrom, c = 36.705(9) angstrom, v = 3358.9(15) angstrom(3), and Z = 4 (at 296(2) K). Crystal stacking scheme indicates the face-to-face pi center dot center dot center dot pi aromatic stacking interactions. Molecular geometries, frequencies, IR, H-1 NMR and UV-vis were calculated at DFT/TD-DFT level using two hybrid exchange-correlation functionals. B3LYP and PBE1PBE. The stability of the molecule arising from hyperconjugative interaction and charge delocalization had been analyzed using natural bond orbital (NBO) analysis. These calculations on (1) provide deep insight into its electronic structure and properties. (C) 2011 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2011.11.006