4-methyl-2,6-bis[(2-(pyridin-2-yl)hydrazinylidene)methyl]phenol | 1428321-06-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 4-methyl-2,6-bis[(2-(pyridin-2-yl)hydrazinylidene)methyl]phenol
• CAS: 1428321-06-5
• 化学式: C₁₉H₁₈N₆O
• 分子量: 346.392
• InChiKey: SUPRAKFPXZYAMQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.38
• 重原子数：
  26.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  94.79
• 氢给体数：
  3.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  copper(II) nitrate trihydrate 、 4-methyl-2,6-bis[(2-(pyridin-2-yl)hydrazinylidene)methyl]phenol 以 甲醇 为溶剂， 反应 1.0h， 以80%的产率得到[Cu₄(PHMP)₂(μ3-OH)₂(NO₃)₂](NO₃)₂*9H2O
  参考文献：
  名称：

  An unusual half-open cubane-like tetranuclear copper(II) complex supported by both μ-alkoxo and μ3-hydroxo bridges: Structure, magnetic properties, EPR and DFT studies

  摘要：

  The compound 4-methyl-2,6-bis[(2-(pyridin-2-yl)hydrazinylidene)methyl]phenol (H-PHMP) was prepared by the direct condensation of 2,6-diformyl-4-methylphenol (PCDA) and 2-hydrazinopyridine. It reacts with copper(II) nitrate to yield a self-assembled, both alkoxo- and hydroxo-bridged, tetranuclear homoleptic copper(II) complex, [Cu-4(PHMP)(2)(mu(3)-OH)(2)(NO3)(2)](NO3)(2)center dot 9H(2)O (1), with a [Cu-4(mu-O)(2)(mu(3)-OH)(2)](4+) half-open cubane core. Compound 1 is composed of two dinuclear [Cu-2(PHMP)] units linked by the two p.-bridging alkoxide oxygen atoms of the PCDA backbone. Variable temperature magnetic susceptibility measurements indicate the existence of antiferromagnetic exchange interactions (J(1) = -304.0 cm(-1), J(2) = 127.3 cm(-1) and g = 2.05) in complex 1. The exchange pathway parameters were also evaluated from density functional theoretical calculations and fully agree with the experimental findings. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.01.044
• 作为产物：
  描述：

  2-肼吡啶 、 2,6-二甲酰-4-甲基苯酚 以 甲醇 为溶剂， 反应 5.5h， 以80%的产率得到4-methyl-2,6-bis[(2-(pyridin-2-yl)hydrazinylidene)methyl]phenol
  参考文献：
  名称：

  An unusual half-open cubane-like tetranuclear copper(II) complex supported by both μ-alkoxo and μ3-hydroxo bridges: Structure, magnetic properties, EPR and DFT studies

  摘要：

  The compound 4-methyl-2,6-bis[(2-(pyridin-2-yl)hydrazinylidene)methyl]phenol (H-PHMP) was prepared by the direct condensation of 2,6-diformyl-4-methylphenol (PCDA) and 2-hydrazinopyridine. It reacts with copper(II) nitrate to yield a self-assembled, both alkoxo- and hydroxo-bridged, tetranuclear homoleptic copper(II) complex, [Cu-4(PHMP)(2)(mu(3)-OH)(2)(NO3)(2)](NO3)(2)center dot 9H(2)O (1), with a [Cu-4(mu-O)(2)(mu(3)-OH)(2)](4+) half-open cubane core. Compound 1 is composed of two dinuclear [Cu-2(PHMP)] units linked by the two p.-bridging alkoxide oxygen atoms of the PCDA backbone. Variable temperature magnetic susceptibility measurements indicate the existence of antiferromagnetic exchange interactions (J(1) = -304.0 cm(-1), J(2) = 127.3 cm(-1) and g = 2.05) in complex 1. The exchange pathway parameters were also evaluated from density functional theoretical calculations and fully agree with the experimental findings. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.poly.2013.01.044