| 1435058-05-1

• CAS: 1435058-05-1
• 化学式: C₁₂H₁₆CuN₃OS
• 分子量: 313.891
• InChiKey: TWYDEGOUUWSAIH-ANOGCNOSSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 重原子数：
  None
• 可旋转键数：
  None
• 环数：
  None
• sp3杂化的碳原子比例：
  None
• 拓扑面积：
  None
• 氢给体数：
  None
• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  potassium thioacyanate 、 copper dichloride 、 (2-[1-(2-dimethylaminoethylimino)methyl]phenol) 以 甲醇 、 乙醇 、 重水 为溶剂， 反应 0.17h， 生成
  参考文献：
  名称：

  A new tridentate Schiff base Cu(II) complex: Synthesis, experimental and theoretical studies on its crystal structure, FT-IR and UV–Visible spectra

  摘要：

  A new Cu(II) complex [Cu(L)(NCS)] has been synthesized, using 1-(N-salicylideneimino)-2-(N,N-methyl)aminoethane as tridentate ONN donor Schiff base ligand (HL). The dark green crystals of the compound are used for single-crystal X-ray analysis and measuring Fourier Transform Infrared (FT-IR) and UV-Visible spectra. Electronic structure calculations at the B3LYP and MP2 levels of theory are performed to optimize the molecular geometry and to calculate the UV-Visible and FT-IR spectra of the compound. Vibrational assignments and analysis of the fundamental modes of the compound are performed. Time-dependent density functional theory (TD-DFT) method is used to calculate the electronic transitions of the complex. A scaling factor of 1.015 is obtained for vibrational frequencies computed at the B3LYP level using basis sets 6-311G(d,p). It is found that solvent has a profound effect on the electronic absorption spectrum. The UV-Visible spectrum of the complex recorded in DMSO and DMF solution can be correctly predicted by a model in which DMSO and DMF molecules are coordinated to the central Cu atom via their oxygen atoms. (C) 2013 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2013.03.008