| 705252-05-7

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• CAS: 705252-05-7
• 化学式: C₁₆H₂₃N₃O₃
• 分子量: 305.377
• InChiKey: WNBOZPSZBCPTGG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.85
• 重原子数：
  22.0
• 可旋转键数：
  6.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  97.77
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  甲醇 、 、 copper(II) acetate monohydrate 以 丙酮 为溶剂， 以60%的产率得到
  参考文献：
  名称：

  A dinuclear copper(II) complex with a Cu(O, N–O)Cu bridging core: structural and magnetic (experimental and density functional theory) studies

  摘要：

  The molecular and electronic structure, along with the magnetic properties of a dinuclear complex in which two copper ions interact through a phenoxo oxygen atom and an oximato group are presented. The complex [(CuLCu)-Cu-3(O2CCH3)]3H(2)O . 0.5CH(3)OH (3) crystallizes in the monoclinic space group Cc, with a = 28.432(2) Angstrom, b = 12.305(1) Angstrom, c = 13.159(1) Angstrom and beta = 99.580(9)degrees. The X-ray molecular structure shows that the core of the molecule comprising the two metal ions and the seven neighboring donors is nearly planar. The copper(II) ions were found to be antiferromagnetically coupled with a singlet-triplet splitting of 764(4) cm(-1). Density Functional Theory (DFT) showed that the magnetic orbitals are largely delocalized towards the bridging area, and an antiferromagnetic interaction in good agreement with the experimental data was computed using the Broken Symmetry (BS) formalism to obtain the energy of the singlet state. (C) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2003.12.037

文献信息

• A dinuclear copper(II) complex with a Cu(O, N–O)Cu bridging core: structural and magnetic (experimental and density functional theory) studies
  作者：Alessandro Bencini、Jean-Pierre Costes、Françoise Dahan、Arnaud Dupuis、Javier Garcia-Tojal、Dante Gatteschi、Federico Totti

  DOI：10.1016/j.ica.2003.12.037

  日期：2004.5

  The molecular and electronic structure, along with the magnetic properties of a dinuclear complex in which two copper ions interact through a phenoxo oxygen atom and an oximato group are presented. The complex [(CuLCu)-Cu-3(O2CCH3)]3H(2)O . 0.5CH(3)OH (3) crystallizes in the monoclinic space group Cc, with a = 28.432(2) Angstrom, b = 12.305(1) Angstrom, c = 13.159(1) Angstrom and beta = 99.580(9)degrees. The X-ray molecular structure shows that the core of the molecule comprising the two metal ions and the seven neighboring donors is nearly planar. The copper(II) ions were found to be antiferromagnetically coupled with a singlet-triplet splitting of 764(4) cm(-1). Density Functional Theory (DFT) showed that the magnetic orbitals are largely delocalized towards the bridging area, and an antiferromagnetic interaction in good agreement with the experimental data was computed using the Broken Symmetry (BS) formalism to obtain the energy of the singlet state. (C) 2004 Elsevier B.V. All rights reserved.