C32H16N8NiO8, α | 56050-16-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: C32H16N8NiO8, α
• 英文别名: 2,11,20,29,37,39-Hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-5,8,14,17,23,26,32,35-octol;nickel(2+)
• CAS: 56050-16-9
• 化学式: C₃₂H₁₆N₈NiO₈
• 分子量: 699.218
• InChiKey: ZWHRVOZVCAVNIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.77
• 重原子数：
  49
• 可旋转键数：
  0
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  238
• 氢给体数：
  8
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  sodium hydroxide 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 、 nickel(II) acetate tetrahydrate 、 2,3-dicyano-1,4-phenylene bis(4-methylbenzenesulfonate) 以 戊醇 为溶剂， 生成 C32H16N8NiO8, α
  参考文献：
  名称：

  Interaction between nickel hydroxy phthalocyanine derivatives with p-chlorophenol: Linking electrochemistry experiments with theory

  摘要：

  In this work the interaction between peripherally (13) substituted nickel tetrahydroxyphthalocyanines (beta-NiPc(OH)(4) and beta-Ni(O)Pc(OH)(4)) with p-chlorophenol is theoretically rationalised by performing calculations at B3LYP/6-31G(d) level. Density functional theory (DFT) and molecular orbital theory are used to calculate the condensed Fukui function for phthalocyanine derivatives and p-chlorophenol, in order to determine the reactive sites involved when p-chlorophenol is oxidized, and to compare theoretically predicted reactivity to experimentally determined electrocatalytic activity. Electrocatalytic activities of adsorbed NiPc derivatives: ads-alpha-NiPc(OH)(8)-OPGE (OPGE = ordinary poly graphite electrode), ads-alpha-NiPc(OH)(4)-OPGE and ads-beta-NiPc(OH)(4)-OPGE are compared with those of the polymerized counterparts: poly-alpha-Ni(O)Pc(OH)(8)-OPGE, poly-alpha-NiPc(OH)(4)-OPGE and poly-beta-NiPc(OH)(4)-OPGE, respectively. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.electacta.2010.10.007