[(AEPIP)(CHL)] | 1258517-69-9

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: [(AEPIP)(CHL)]
• CAS: 1258517-69-9
• 化学式: C₆Cl₄O₂*C₆H₁₅N₃
• 分子量: 375.082
• InChiKey: RXLVYRGMPAXIOG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.37
• 重原子数：
  21.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  75.43
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  N-氨乙基哌嗪 、 四氯苯醌 以 氯仿 为溶剂， 以74.7%的产率得到[(AEPIP)(CHL)]
  参考文献：
  名称：

  Charge-transfer complexes of 1-(2-aminoethyl) piperazine with σ- and π-acceptors

  摘要：

  The solid charge-transfer (CT) molecular complexes formed in the reaction of 1-(2-aminoethyl) piperazine (AEPIP) with the sigma-acceptor iodine and pi-acceptors 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), 7,7,8,8-tetracyanoquinodi-methane (TCNQ), 2,4,4,6-tetrabromo-2,5-cyclohexadienone (TBCHD) and 2,3,5,6-tetrachloro-1,4-benzoquinone (CHL) were studied in chloroform at 25 degrees C. The products were investigated through electronic and infrared spectra as well as elemental analysis. The obtained results showed that the formed solid CT-complexes have the formulas [(AEPIP) I](+) I-5(-), [(AEPIP)(DDQ)(2)], [(AEPIP)(TCNQ)(2)], [(AEPIP)(2)(TBCHD)(3)] and [(AEPIP)(CHL)] which are in full agreement with the known reaction stoichiometries in solution as well as the elemental analysis measurements. The formation constant K-CT, molar extinction coefficient epsilon(CT), free energy change Delta G(0) and CT energy E-CT have been calculated for the CT-complexes [(AEPIP)(DDQ)(2)], [(AEPIP)(TCNQ)(2)] and [(AEPIP)(CHL)] as well. (C) 2010 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2010.08.045