trans-bis(2-benzoylpyridine)bis(thocyanato)copper(II) | 1269883-02-4

• 英文名称: trans-bis(2-benzoylpyridine)bis(thocyanato)copper(II)
• CAS: 1269883-02-4；1269657-27-3；177789-91-2；1310741-21-9
• 化学式: C₂₆H₁₈CuN₄O₂S₂
• 分子量: 546.133
• InChiKey: UADGODXASIMMQR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.94
• 重原子数：
  35
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  硫氰酸铵 、 2-苯甲酰吡啶 、 copper(II) choride dihydrate 以 甲醇 为溶剂， 以80%的产率得到trans-bis(2-benzoylpyridine)bis(thocyanato)copper(II)
  参考文献：
  名称：

  X-ray studies, spectroscopic characterization and DFT calculations for Mn(II), Ni(II) and Cu(II) complexes with 2-benzoylpyridine

  摘要：

  [M(SCN)(2)(bopy)(2)], where M = Mn(II), Ni(II), Cu(II), and [CuCl(2)(bopy)(2)] complexes have been prepared and studied using IR, UV-Vis and EPR spectroscopy, and X-ray crystallography. Electronic structures of the complexes were calculated using the DFT method, and the descriptions of frontier molecular orbitals and the relocation of the electron density of the compounds were determined. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2010.11.013