copper N,N,N'-trimethylethylenediamine | 111102-45-5

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: copper N,N,N'-trimethylethylenediamine
• CAS: 111102-45-5
• 化学式: C₅H₁₄N₂*Cu
• 分子量: 165.726
• InChiKey: FBMRRNLSPWOCKP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.24
• 重原子数：
  8.0
• 可旋转键数：
  3.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  15.27
• 氢给体数：
  1.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  铜 、 N,N,N'-三甲基乙二胺 以 neat (no solvent) 为溶剂， 生成 copper N,N,N'-trimethylethylenediamine
  参考文献：
  名称：

  Spectroscopy and Structures of Copper Complexes with Ethylenediamine and Methyl-Substituted Derivatives

  摘要：

  Copper complexes of ethylenediamine (en), N-methylethylenediamine (meen), N, N- dimethylethylenediamine (dmen), N, N, N'-trimethylethylenediamine (tren), and N, N, N', N'-tetramethylethylenediamine (tmen) are synthesized in laser-vaporization supersonic molecular beams and studied by pulsed-field ionization zero electron kinetic energy (ZEKE) and photoionization efficiency spectroscopies and second-order Moller-Plesset perturbation theory. Precise ionization energies and vibrational frequencies of Cu-en, -meen, and -dmen are measured from the ZEKE spectra, and ionization thresholds of Cu-tren and -tmen are estimated from the photoionization efficiency spectra. The measured vibrational modes span a frequency range of 351646 cm(-1) and include metal-ligand stretch and bend, hydrogen-bond stretch, and ligand-based torsion. A number of low-energy structures with Cu binding to one or two nitrogen atoms are predicted for each complex by the ab initio calculations. The combination of the spectroscopic measurements and ab initio calculations has identified a hydrogen-bond-stabilized monodentate structure for the Cu-en complex and bidentate cyclic structures for the methyl-substituted derivatives. The change of the Cu binding from the monodentate to the bidentate mode arises from the competition between copper coordination and hydrogen bonding.

  DOI：

  10.1021/jp061325q