[In(pbx)3] | 1161027-92-4

• 英文名称: [In(pbx)3]
• 英文别名: [In(2-(2'-hydroxylphenyl)benzoxazole(-H))3]
• CAS: 1161027-92-4
• 化学式: C₃₉H₂₄InN₃O₆
• 分子量: 745.456
• InChiKey: NBLUCKAHIYDUEA-UHFFFAOYSA-K

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：

  2-(2-羟苯基)苯并恶唑 、 indium nitrate hydrate 在 Et₃N 作用下， 以 乙醇 为溶剂， 以80%的产率得到[In(pbx)3]
  参考文献：
  名称：

  Synthesis, structure, photoluminescence and theoretical studies of an In(III) complex with 2-(2′-hydroxylphenyl)benzoxazole

  摘要：

  The synthesis and characterization of [In(pbx)(3)] (1) (Hpbx = 2-(2'-hydroxylphenyl)benzoxazole) are presented. The ground and low lying excited electronic states in 1 are studied using density functional theory level (DFT). The optimized geometry is compared to the experimentally observed structure. Time-dependent density functional theory level (TDDFT) is employed to investigate the excited singlet states. The calculated energies of the low lying singlet states in 1 are in considerable agreement with the experimental data. All the low lying transitions are categorized as pi -> pi* ligand-to-ligand charge transfer transitions (LLCT) in nature. The emissive state of 1 is assigned as a singlet metal-perturbed pi -> pi* ligand-to-ligand charge transfer transition (LLCT). (C) 2008 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.ica.2008.09.045