| 887335-00-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• CAS: 887335-00-4
• 化学式: C₇H₃NO₄*C₇H₄NO₄*Fe
• 分子量: 387.065
• InChiKey: WPEXHDRUAWAAQX-UHFFFAOYSA-K

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

• 作为产物：
  描述：

  bis{(2-carboxy-6-carboxylato)pyridine}iron(II) 在 环己烷 、 二苯基二硒醚 、 氧气 作用下， 以 吡啶 、 溶剂黄146 为溶剂， 生成
  参考文献：
  名称：

  Kang, Chang; Sobkowiak, Andrzej; Sawyer, Donald T., Inorganic Chemistry, 1994, vol. 33, # 1, p. 79 - 82

  摘要：

  DOI：

文献信息

• Structural, electronic and optical properties of Fe(III) complex with pyridine-2,6-dicarboxylic acid: A combined experimental and theoretical study
  作者：Felipe A. La Porta、Paulize H. Ramos、Eliane C. de Resende、Mario C. Guerreiro、Juliana O.S. Giacoppo、Teodorico C. Ramalho、Julio R. Sambrano、Juan Andrés、Elson Longo

  DOI：10.1016/j.ica.2014.03.007

  日期：2014.5

  This paper describes the synthesis, as well the structural, electronic and optical properties of a novel complex of Fe(III) with pyridine-2,6-dicarboxylic acid (DPA). The complex was characterized by Fourier transform infrared (FT-IR) spectroscopy, Fourier transform Raman spectroscopy (FT-Raman), field emission scanning electron microscopy (FE-SEM), UV-Vis absorption spectroscopy and photoluminescence (PL) measurements. The chemical compositions were examined with an energy dispersive X-ray spectrometer (EDXS) analysis. First principle calculations at density functional theory (DFT) level have been carried out in order to understand the effects caused by structural distortions. The synthesized iron complex shows a molar ratio of 1:2 metal/ligand with an approximate octahedral configuration. Theoretical results derived from the analysis of molecular orbitals (MOs) and the electron density obtained from Quantum Theory of Atoms in Molecules (QTAIM) point out that the chemical bonds between oxygen and the iron atom in the Fe-DPA complex is predominantly electrostatic. In order to modeling the PL emissions, an energy profile associated to the variation of the dihedral angle (C-N-N-C) of the Fe-DPA complex, connecting the ground and excited electronic states, allows us to find a relationship between structural order-disorder effects with PL emissions. (C) 2014 Elsevier B.V. All rights reserved.