| 922706-10-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• CAS: 922706-10-3
• 化学式: C₁₅H₁₇CuN₄O₃*ClO₄
• 分子量: 464.322
• InChiKey: IZNFOVXMLZWVOL-OKDQOLBWSA-L

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：

  、 5-(二甲基氨基)-2-羟基苯甲醛 在 NaOH 作用下， 以 甲醇 、 水 为溶剂， 以92%的产率得到
  参考文献：
  名称：

  Copper(II) Complexes of salen Analogues with Two Differently Substituted (Push−Pull) Salicylaldehyde Moieties. A Study on the Modulation of Electronic Asymmetry and Nonlinear Optical Properties

  摘要：

  This paper presents some copper(II) complexes of salen analogues in which the two salicylaldehyde moieties carry different (electron donor, D, and acceptor, A) substituents in position 5, producing a push-pull charge asymmetry. The X-ray structures of some compounds show the presence of pairs of stacked molecules with head-to-tail intermolecular associations. The geometries of all complexes have been optimized through density functional theory (DFT) studies, which have shown that a major influence on the coordination bond lengths is given by the presence of the electron acceptor NO2 group. Such an influence operates mainly on the Cu-phenolato bonds: elongation of the Cu-O distance of the 5-nitrosalicylaldehyde moiety, with a concomitant decrease of the other Cu-O distance; the Cu-N bonds are less affected. The D groups have only a minor influence. The nonlinear optical responses, mu(g)beta(vec), of some molecules have been determined by EFISH measurements, and the beta(vec) values have been obtained using the DFT-calculated mu(g) values because solubility problems hampered the experimental measurements of mu(g) of some derivatives; the former, however, have been found to be in agreement with the experimental values that could be obtained. Deconvolution of the absorption bands in the near-UV region has allowed recognition of the charge-transfer (CT) transition, assigned to a ligand-to-metal CT (LMCT) by time-dependent DFT computations; we have then used the solvatochromism of this transition to obtain beta(0) and beta(CT) values using the two-state model. These values were compared with those obtained by computational studies, which have also allowed evaluation of the influence of the substituents on the directions of mu(g) and beta(tot).

  DOI：

  10.1021/ic0613513
• 作为产物：
  描述：

  吡啶 、 copper(II) perchlorate hexahydrate 、 5-硝基水杨醛 、 1,3-丙二胺 在 NaOH 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 以86%的产率得到
  参考文献：
  名称：

  5-取代水杨醛和二胺的三齿席夫碱的铜 (II) 配合物 - 取代基和二胺在单核、二核和三核物种形成中的作用 - 晶体结构和磁性

  摘要：

  我们描述了一些铜 (II) 配合物与三齿阴离子席夫碱 L-，源自一些 5-取代水杨醛（5-G-salH，G = H，NO2 和 OMe）与乙二胺 (en) 或 1 的单缩合， 3-二氨基丙烷 (tn)。获得了单核[CuL(py)]+、双核[Cu2L2]2+和三核[Cu3L3(μ3-OH)]2+化合物，研究了影响配合物核数的因素，发现取决于反应条件， G的性质和二胺的长度。已经确定了七种代表性化合物的晶体结构。还对双核和三核物种进行了磁性研究，并根据结构数据和当前的超交换模型对结果进行了解释。(© Wiley-VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2008)

  DOI：

  10.1002/ejic.200800372