Cu((Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide)Cl₂(H₂O) | 1575817-14-9

• 英文名称: Cu((Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide)Cl₂(H₂O)
• 英文别名: Cu(H₂IPH)Cl₂(H₂O)
• CAS: 1575817-14-9
• 化学式: C₁₄H₁₂Cl₂CuN₄O₃
• 分子量: 418.726
• InChiKey: XNZJGHMMDJVUBT-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
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• 重原子数：
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• 可旋转键数：
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• 环数：
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• sp3杂化的碳原子比例：
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• 拓扑面积：
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• 氢给体数：
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• 氢受体数：
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反应信息

• 作为产物：
  描述：

  靛红 以 乙醇 为溶剂， 反应 8.0h， 生成 Cu((Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide)Cl₂(H₂O)
  参考文献：
  名称：

  Synthesis, characterization, DFT and biological studies of (Z)-N′-(2-oxoindolin-3-ylidene)picolinohydrazide and its Co(II), Ni(II) and Cu(II) complexes

  摘要：

  The picolinohydrazide derivative: (Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide (H2IPH) and its Co(II), Ni(II) and Cu(II) complexes have been synthesized and investigated by using the modern spectroscopic and physicochemical techniques viz. IR, H-1 NMR, UV-Vis spectrometric methods and magnetic moment measurements. The investigation study revealed that the ligand acts as monobasic tri- and tetradentate in Co(II) and Ni(II) complex, respectively and as neutral tridentate in Cu(II) complex. On the basis of magnetic moment and spectral studies, a six coordinated octahedral geometry is assigned for all complexes. The molecular modeling are drawn and showed the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all the title compounds and also NLO for the ligand is shown. The energy gap between the HOMO and LUMO for Ni(II) complex is (-7 eV) which indicates that these compound is a promising structure for photovoltaic devices such as solar cells. A comparison of the experimental and theoretical spectra can be very useful in making correct assignments and understanding the basic chemical shift. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The in vitro antibacterial studies of these complexes screened against pathogenic bacteria proved them as growth inhibiting agents. Antitumor activity, carried out in vitro on human mammary gland (breast) MCF7, have shown that the Co(II) complex exhibited potent activity followed by the ligand, Cu(II) and Ni(II) complexes. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.086