Cu(m-toluidine)2Cl2 | 14435-04-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Cu(m-toluidine)2Cl2
• CAS: 14435-04-2
• 化学式: C₁₄H₁₈Cl₂CuN₂
• 分子量: 348.762
• InChiKey: BXUMDYRNTOYMEC-UHFFFAOYSA-L

反应信息

• 作为产物：
  描述：

  3-甲基苯胺 、 copper dichloride 以 乙醇 为溶剂， 生成 Cu(m-toluidine)2Cl2
  参考文献：
  名称：

  Sakakibara, Masaaki; Harada, Issei; Matsuura, Hiroatsu, Journal of Molecular Structure, 1978, vol. 49, p. 7 - 16

  摘要：

  DOI：

文献信息

• DFT calculations and experimental FT-IR, dispersive-Raman and EPR spectral studies of Copper (II) chloride complex with 3-amino-1-methylbenzene
  作者：Mustafa Kumru、Tayyibe Bardakçı、Sadik Güner

  DOI：10.1016/j.saa.2013.12.068

  日期：2014.4

  In this study, we present the synthesis and the characterization of Copper (II) chloride complex with 3-amino-1-methylbenzene (3A1MB). This complex was characterized by vibrational and EPR spectroscopic techniques and elemental analysis. The molecular structure and spectrometry of this complex: Cu(3A1MB)(2)Cl-2 and its ligand: 3A1MB have been investigated theoretically by performing DFT/B3LYP calculations. Cu(3A1MB)(2)Cl-2 has been optimized as two conformers and the more stable conformer is determined. The optimized geometries and calculated vibrational frequencies have been evaluated via comparison with experimental values, and the normal modes were assigned on the basis of the percent potential energy distribution (PED). A good agreement between calculated and experimental data is observed. (C) 2013 Elsevier B.V. All rights reserved.