[1,1':17,17'-di[phthalocyaninato]niobium(V)]IBr2*I2 | 518290-60-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 蒽
• 英文名称: [1,1':17,17'-di[phthalocyaninato]niobium(V)]IBr2*I2
• CAS: 518290-60-3
• 化学式: Br₂I*C₆₄H₃₂N₁₆Nb*I₂
• 分子量: 1658.49
• InChiKey: QHOQLNUWCPYXDW-QCXRCTMCSA-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：

  [1,1':17,17'-di[phthalocyaninato]niobium(V)]IBr2*I2 以 二甲基亚砜 为溶剂， 生成 [1,1':17,17'-di[phthalocyaninato]niobium(IV)]
  参考文献：
  名称：

  Sandwich-type niobium(V) diphthalocyaninato complexes ‘stapled’ by two inter-ligand CC σ-bonds. Synthesis and structural investigations of two new phthalocyaninato complexes: [NbPc2](IBr2) and [NbPc2](IBr2)·I2

  摘要：

  Two crystals of 1,1';17,17'-di[phthalocyaninato(2-)] niobium(V) with the composition of [NbPc2]IBr2 (1) and [NbPc2]IBr2.I-2 (2) where Pc = C32H16N8 were grown directly in the reaction of niobium powder with 1,2-dicyanobenzene under a stream of IBr at about 175 degreesC. An X-ray single-crystal investigations of both crystals indicated sandwich-type structures that are 'stapled' by two inter phthalocyaninato C-C sigma-bonds. The anionic part of these complexes was additionally detected by Raman spectroscopy. Magnetic susceptibility and EPR measurements performed on solid state samples indicate a metal-centered monoelectronic oxidation Nb(IV) (with d(1) configuration) --> Nb(V) (with d(0) configuration). An absence of the Q band in the UV-Vis spectrum, the typical band for the fully delocalised pi-electron aromatic phthalocyaninato(2-) ring system, indicates on the dramatic modification of the chromophore of both complexes, as confirmed by X-ray analysis. Room temperature conductivity measurements performed on several solid samples of 1 and 2 give for both complexes a similar value of 2.5-3.8 x 10(-5) Omega(-1) cm(-1). Both crystals are stable in air, but in solution, especially in hot DMSO, both complexes transform into a paramagnetic Nb(IV)Pc-2 complex (d(1) configuration of the central ion). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(02)01305-0
• 作为产物：
  描述：

  铌 、 一溴化碘 、 1,2-二氰基苯 以 neat (no solvent) 为溶剂， 生成 [1,1':17,17'-di[phthalocyaninato]niobium(V)]IBr2 、 [1,1':17,17'-di[phthalocyaninato]niobium(V)]IBr2*I2
  参考文献：
  名称：

  Sandwich-type niobium(V) diphthalocyaninato complexes ‘stapled’ by two inter-ligand CC σ-bonds. Synthesis and structural investigations of two new phthalocyaninato complexes: [NbPc2](IBr2) and [NbPc2](IBr2)·I2

  摘要：

  Two crystals of 1,1';17,17'-di[phthalocyaninato(2-)] niobium(V) with the composition of [NbPc2]IBr2 (1) and [NbPc2]IBr2.I-2 (2) where Pc = C32H16N8 were grown directly in the reaction of niobium powder with 1,2-dicyanobenzene under a stream of IBr at about 175 degreesC. An X-ray single-crystal investigations of both crystals indicated sandwich-type structures that are 'stapled' by two inter phthalocyaninato C-C sigma-bonds. The anionic part of these complexes was additionally detected by Raman spectroscopy. Magnetic susceptibility and EPR measurements performed on solid state samples indicate a metal-centered monoelectronic oxidation Nb(IV) (with d(1) configuration) --> Nb(V) (with d(0) configuration). An absence of the Q band in the UV-Vis spectrum, the typical band for the fully delocalised pi-electron aromatic phthalocyaninato(2-) ring system, indicates on the dramatic modification of the chromophore of both complexes, as confirmed by X-ray analysis. Room temperature conductivity measurements performed on several solid samples of 1 and 2 give for both complexes a similar value of 2.5-3.8 x 10(-5) Omega(-1) cm(-1). Both crystals are stable in air, but in solution, especially in hot DMSO, both complexes transform into a paramagnetic Nb(IV)Pc-2 complex (d(1) configuration of the central ion). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0277-5387(02)01305-0