[Ni2Br2(μ-Br)2(diphenyldi(pyrazolyl)methane)2] | 950823-27-5

• 英文名称: [Ni2Br2(μ-Br)2(diphenyldi(pyrazolyl)methane)2]
• 英文别名: [Ni2Br2(μ-Br)2(dpdpm)2]
• CAS: 950823-27-5
• 化学式: C₃₈H₃₂Br₄N₈Ni₂
• 分子量: 1037.72
• InChiKey: LZPZMTCKRKHYMF-UHFFFAOYSA-J

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：

  [Ni2Br2(μ-Br)2(diphenyldi(pyrazolyl)methane)2] 、 水 以 乙醚 、 丙酮 为溶剂， 生成 [NiBr(water)2(diphenyldi(pyrazolyl)methane)]Br
  参考文献：
  名称：

  Diphenyl(dipyrazolyl)methane Complexes of Ni:  Synthesis, Structural Characterization, and Chromotropism of NiBr₂ Derivatives

  摘要：

  The reaction of NiBr2 with the bidentate ligand diphenyl( dipyrazolyl) methane ( dpdpm) gives the pentacoordinated complexes [( dpdpm) Ni( mu- Br) Br] (2) ( 1), [( dpdpm) NiBr2( H2O)] ( 2a), and [( dpdpm) NiBr( H2O) (2)] Br ( 2b), or the octahedral complexes [( dpdpm) NiBr( H2O) 2( CH3CN)] Br ( 3), [( dpdpm) 2NiBr(2)] ( 4), and [( dpdpm) 2NiBr( H2O)] Br ( 5). All of these complexes are paramagnetic, both in the solid state and in solution, and have been characterized by spectroscopic ( IR, NMR, and UV - vis - NIR) and X- ray diffraction studies. The unoccupied coordination site in the pentacoordinated compounds allows long- range interactions, in the solid state, between the Ni center and a Ph substituent of the dpdpm ligand. These weak interactions are replaced by Ni - solvent interactions, both in the solid state and in solution, facilitating the interconversion of these compounds under various reaction conditions and leading to interesting solvato-, vapo-, and thermochromic properties. UV - vis - NIR spectroscopy has been used to study these phenomena. Absorption spectra for the room- temperature methanol or acetonitrile solutions of the pentacoordinate or octahedral compounds show three main bands in the region of 350 - 1000 nm that represent spin- allowed ( d - d) transitions from the ground state (3)A(2)g to the excited states (3)T(2)g, (3)T(1)g( 3F), and (3)T(1)g( P-3). A weak shoulder was also detected on the middle peak in most spectra ( 700 - 800 nm), representing the spin- forbidden 3A2g f (1)Eg transition. On the other hand, the spectra of high- temperature CH2Cl2 or acetone solutions of all complexes show four main bands at ca. 490, 650 - 660, 860, and 1000 nm, in addition to a shoulder on the first or second band.

  DOI：

  10.1021/ic070093m
• 作为产物：
  描述：

  [NiBr(water)2(acetonitrile)(diphenyldi(pyrazolyl)methane)]Br*acetonitrile 以 neat (no solvent, solid phase) 为溶剂， 生成 [Ni2Br2(μ-Br)2(diphenyldi(pyrazolyl)methane)2]
  参考文献：
  名称：

  Diphenyl(dipyrazolyl)methane Complexes of Ni:  Synthesis, Structural Characterization, and Chromotropism of NiBr₂ Derivatives

  摘要：

  The reaction of NiBr2 with the bidentate ligand diphenyl( dipyrazolyl) methane ( dpdpm) gives the pentacoordinated complexes [( dpdpm) Ni( mu- Br) Br] (2) ( 1), [( dpdpm) NiBr2( H2O)] ( 2a), and [( dpdpm) NiBr( H2O) (2)] Br ( 2b), or the octahedral complexes [( dpdpm) NiBr( H2O) 2( CH3CN)] Br ( 3), [( dpdpm) 2NiBr(2)] ( 4), and [( dpdpm) 2NiBr( H2O)] Br ( 5). All of these complexes are paramagnetic, both in the solid state and in solution, and have been characterized by spectroscopic ( IR, NMR, and UV - vis - NIR) and X- ray diffraction studies. The unoccupied coordination site in the pentacoordinated compounds allows long- range interactions, in the solid state, between the Ni center and a Ph substituent of the dpdpm ligand. These weak interactions are replaced by Ni - solvent interactions, both in the solid state and in solution, facilitating the interconversion of these compounds under various reaction conditions and leading to interesting solvato-, vapo-, and thermochromic properties. UV - vis - NIR spectroscopy has been used to study these phenomena. Absorption spectra for the room- temperature methanol or acetonitrile solutions of the pentacoordinate or octahedral compounds show three main bands in the region of 350 - 1000 nm that represent spin- allowed ( d - d) transitions from the ground state (3)A(2)g to the excited states (3)T(2)g, (3)T(1)g( 3F), and (3)T(1)g( P-3). A weak shoulder was also detected on the middle peak in most spectra ( 700 - 800 nm), representing the spin- forbidden 3A2g f (1)Eg transition. On the other hand, the spectra of high- temperature CH2Cl2 or acetone solutions of all complexes show four main bands at ca. 490, 650 - 660, 860, and 1000 nm, in addition to a shoulder on the first or second band.

  DOI：

  10.1021/ic070093m