p-(Bu2N)C6H4CHNC6H4(p-NO2) | 204859-80-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: p-(Bu2N)C6H4CHNC6H4(p-NO2)
• 英文别名: N,N-dibutyl-4-[(4-nitrophenyl)iminomethyl]aniline
• CAS: 204859-80-3
• 化学式: C₂₁H₂₇N₃O₂
• 分子量: 353.464
• InChiKey: JOGGILLLTIURKE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  26
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  61.4
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  p-(Bu2N)C6H4CHNC6H4(p-NO2) 以 甲醇 、 二氯甲烷 为溶剂， 生成 [(μ3-S)(μ3-OH)Pd3(p-(Bu2N)C6H3CHNC6H4(p-NO2))3]
  参考文献：
  名称：

  Synthesis, crystal structure and second-order nonlinear optical properties of the trinuclear palladium orthometalated complex [(μ3-S)(μ3-OH)Pd3(C^N)3] (HC^N=p-–C6H4–CHN–C6H4–NO2-p)

  摘要：

  A smooth reaction of [(mu(2)-OH)(2)Pd(2)(C(boolean AND)N)(2)] (3) with CS(2)center dot(HC(boolean AND)N = p-(Bu(2)(n)N)-C(6)H(4)-CH=N-C(6)H(4)-NO(2)-p) provides [(mu(3)-S)(mu(3)-OH)Pd(3)(C(boolean AND)N)(3)] (4). The X-ray structures of 4 shows that the complex contains a (mu(3)-S)(mu(3)-OH)Pd(3) core which forces an all-cis arrangement of the three orthometalated ligands. The variation of the beta(0) value per imine moiety, on going from the free imine to the trinuclear complex (4) is negative: -17%. In contrast, for the dinuclear complexes [(mu(2)-SBu)(mu(2)-OAc)Pd(2)(C(boolean AND)N)(2)] (5) or [(mu(2)-SBu)(mu(2)-Cl)Pd(2)(C(boolean AND)N)(2)] (6), having also a cis-arrangement of the orthometallated imines, this variation is positive: +14% and +30%, respectively. The beta(0) variation seems to be concordant with the trend of the molar extinction coefficients values. (C) 2009 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.jorganchem.2009.10.028