Zn(diacetylacetonate)2(p-hydroxy-o-methoxybenzaldehyde thiosemicarbazone) | 577692-86-5

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: Zn(diacetylacetonate)2(p-hydroxy-o-methoxybenzaldehyde thiosemicarbazone)
• 英文别名: Zn(acac)2(p-hydroxy-o-methoxybenzaldehyde thiosemicarbazone)
• CAS: 577692-86-5
• 化学式: C₁₉H₂₅N₃O₆SZn
• 分子量: 488.88
• InChiKey: XZKCMINQHXCAPI-UHFFFAOYSA-N

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：
  None

反应信息

• 作为产物：
  描述：

  Zn (acetylacetonate)2(acetone) 、 vanillin thiosemicarbazone 以 丙酮 为溶剂， 生成 Zn(diacetylacetonate)2(p-hydroxy-o-methoxybenzaldehyde thiosemicarbazone)
  参考文献：
  名称：

  A new approach to suppress nonlinearity-transparency trade-off through coordination chemistry: syntheses and spectroscopic study on second-order nonlinear optical properties of a series of square-pyramidal zinc(II) complexes

  摘要：

  Five new square-pyramidal coordination compounds L (.) Zn(acac)(2) (1-5) (acac = acetylacetonate; L is a variety of thiosemicarbazones: p-dimethylaminobenzaldehyde thiosemicarbazone (1), p-hydroxy-o-methoxybenzaldehyde thiosemicarbazone (2), p-methoxybenzaldehyde thiosemicarbazone (3), p-hydroxybenzaldehyde thiosemicarbazone (4), o-hydroxybenzaldehyde thiosemicarbazone (5)) have been synthesized and characterized by H-1 NMR, IR, and elemental analysis. All of these compounds exhibit pretty wide transparent ranges in the visible region. Their electronic absorption spectra have been studied experimentally, and theoretically by ZINDO/S calculation. The latter has also been utilized to estimate the extent of intramolecular charge transfer. The MOPAC software package has been used to evaluate their first-order molecular hyperpolarizabilities (beta). All beta values of the five coordination compounds are larger than those of the corresponding thiosemicarbazones. And complex 1 shows the largest beta(0) (39.1 X 10(-30) esu) in the series. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s1386-1425(02)00289-5