| 208707-06-6

• 分子结构分类: 有机化合物 - 有机杂环化合物
• CAS: 208707-06-6
• 化学式: C₁₁H₁₂CuN₆
• 分子量: 291.802
• InChiKey: ITMIHKQKZVCIBI-VJGCCIIKSA-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

• 作为反应物：
  描述：

  高氯酸 、 以 水 为溶剂， 生成
  参考文献：
  名称：

  A New Mononuclear Copper(II) Complex Containing Two Imidazolyl Moieties as Precursor of Self-Assembled and Ni^IICu^IINi^II Heterobimetallic Complexes

  摘要：

  A novel bis-imidazolyl tetradentate Schiff base ligand (H2L) has been prepared from the condensation of imidazole-2-carbaldehyde and 1,3-diaminopropane. The ligand reacts with copper(II) perchlorate in neutral medium to yield the mononuclear complex [Cu(H2L)(ClO4)]ClO4. H2O. A single-crystal X-ray diffraction study confirmed the expected structure, C11H16N6O9Cl2Cu, triclinic, P (1) over tilde, a = 8.875(2) Angstrom, b = 10.842(2) Angstrom, c = 10.888(2) Angstrom, a = 68.09(3)degrees, b = 84.47(3)degrees, g = 70.96(3)degrees, Z = 2, in which the copper(II) ion occupies the inner N-4 site of the nondeprotonated ligand. Under basic conditions [Cu(HL)(ClO4)]ClO4. H2O can coordinate another metal ion through the deprotonated imidazole nitrogen atoms and simultaneously to accept a donor atom at the axial coordination site. This donor atom can belong to another deprotonated [Cu(L)] unit, giving rise, by a self-assembly process, to the polymer [Cu(L)](n). The crystal structure of this complex, C11H11N6Cu, orthorombic, Pbca, a = 18.132(12) Angstrom, b = 14.927(6) Angstrom, c = 8.629(4) Angstrom, Z = 8, consists of zigzag chains formed by [Cu(L)] units, in which copper(II) ions are sequentially bridged by imidazolate groups, with a copper-copper distance of 5.993 Angstrom. The variable-temperature magnetic susceptibility measurements revealed the existence of an antiferromagnetic interaction between copper(II) ions through the imidazolate bridge. The analysis of the magnetic data on the basis of the spin Hamiltonian H = -2 Sigma J(ij)(S) over cap(i).(S) over cap(j) leads to J and g values of -1.2 cm(-1) and 2.05, respectively. In addition, the reaction of [Cu(H2L)](ClO4)(2). H2O with an excess of bis(hexafluorocetylacetonato)-nickel(II) (Ni(hfac)(2)) in basic medium leads to the heterotrinuclear complex (Cu(L)(H2O) [Ni(hfac)(2)(H2O)](2)). The magnetic properties of this complex agree well with those expected for a (NiCuNiII)-Cu-II-Ni-II trinuclear system with irregular spin state structure and zero-field splitting of the quartet ground state. The analysis of the magnetic data leads to J = -25.4 cm(-1), g(Ni) = 2.07, g(Cu), = 2.01, and D = +/- 4.0 cm(-1).

  DOI：

  10.1021/ic971055d
• 作为产物：
  描述：

  在 KOH 作用下， 以 甲醇 、 水 为溶剂， 以92%的产率得到
  参考文献：
  名称：

  A New Mononuclear Copper(II) Complex Containing Two Imidazolyl Moieties as Precursor of Self-Assembled and Ni^IICu^IINi^II Heterobimetallic Complexes

  摘要：

  A novel bis-imidazolyl tetradentate Schiff base ligand (H2L) has been prepared from the condensation of imidazole-2-carbaldehyde and 1,3-diaminopropane. The ligand reacts with copper(II) perchlorate in neutral medium to yield the mononuclear complex [Cu(H2L)(ClO4)]ClO4. H2O. A single-crystal X-ray diffraction study confirmed the expected structure, C11H16N6O9Cl2Cu, triclinic, P (1) over tilde, a = 8.875(2) Angstrom, b = 10.842(2) Angstrom, c = 10.888(2) Angstrom, a = 68.09(3)degrees, b = 84.47(3)degrees, g = 70.96(3)degrees, Z = 2, in which the copper(II) ion occupies the inner N-4 site of the nondeprotonated ligand. Under basic conditions [Cu(HL)(ClO4)]ClO4. H2O can coordinate another metal ion through the deprotonated imidazole nitrogen atoms and simultaneously to accept a donor atom at the axial coordination site. This donor atom can belong to another deprotonated [Cu(L)] unit, giving rise, by a self-assembly process, to the polymer [Cu(L)](n). The crystal structure of this complex, C11H11N6Cu, orthorombic, Pbca, a = 18.132(12) Angstrom, b = 14.927(6) Angstrom, c = 8.629(4) Angstrom, Z = 8, consists of zigzag chains formed by [Cu(L)] units, in which copper(II) ions are sequentially bridged by imidazolate groups, with a copper-copper distance of 5.993 Angstrom. The variable-temperature magnetic susceptibility measurements revealed the existence of an antiferromagnetic interaction between copper(II) ions through the imidazolate bridge. The analysis of the magnetic data on the basis of the spin Hamiltonian H = -2 Sigma J(ij)(S) over cap(i).(S) over cap(j) leads to J and g values of -1.2 cm(-1) and 2.05, respectively. In addition, the reaction of [Cu(H2L)](ClO4)(2). H2O with an excess of bis(hexafluorocetylacetonato)-nickel(II) (Ni(hfac)(2)) in basic medium leads to the heterotrinuclear complex (Cu(L)(H2O) [Ni(hfac)(2)(H2O)](2)). The magnetic properties of this complex agree well with those expected for a (NiCuNiII)-Cu-II-Ni-II trinuclear system with irregular spin state structure and zero-field splitting of the quartet ground state. The analysis of the magnetic data leads to J = -25.4 cm(-1), g(Ni) = 2.07, g(Cu), = 2.01, and D = +/- 4.0 cm(-1).

  DOI：

  10.1021/ic971055d