[Zn(3',4'-dihydroxyflavone(2-))] | 916887-13-3

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 黄酮类化合物
• 英文名称: [Zn(3',4'-dihydroxyflavone(2-))]
• CAS: 916887-13-3
• 化学式: C₁₅H₈O₄Zn
• 分子量: 317.616
• InChiKey: PCIKCWNWUZGPOF-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  None
• 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：

  3',4'-二羟基黄酮 、 zinc(II) chloride 以 甲醇 为溶剂， 生成 [Zn(3',4'-dihydroxyflavone(2-))]
  参考文献：
  名称：

  Spectroscopic and Theoretical Studies of the Zn(II) Chelation with Hydroxyflavones

  摘要：

  The Zn(II) complexation of three naturally occurring organic compounds (3-hydroxyflavone, 5-hydroxyflavone, and 3',4'-dihydroxyflavone) has been investigated by electronic spectroscopy combined with quantum chemical calculations. These three ligands, which differ in the nature of their chelating site, lead to the formation of a complex of 1:1 stoichiometry. The experimental results show that it is possible to class the three studied sites, according to their chelating power toward Zn(II), in the following way: alpha-hydroxy-carbonyl > beta-hydroxy-carbonyl > catechol. Time-dependent density functional theory (TD-DFT) calculations were performed to obtain the excitation energies and oscillator strengths of the different complexes. Several effective core potentials (Los Alamos and Stuttgart/Dresden) were used for the description of the Zn ion. Calculations were also performed without any pseudopotential, and they give very satisfying results in the simulation of UV-vis spectra of the three complexes. Only the MWB28 ECP leads globally to a good quality description of the spectral features, roughly comparable to that obtained when the 6-31G(d,p) basis set is used to describe the Zn(II) orbitals. The analysis of the results shows that the nature of electronic transitions involved in the UV-vis spectra greatly differs according to the substitution pattern of the flavonoid.

  DOI：

  10.1021/jp064362q