[Eu(EtBTP)(nitrate)₃(H₂O)]·(acetonitrile) | 1417220-18-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: [Eu(EtBTP)(nitrate)₃(H₂O)]·(acetonitrile)
• 英文别名: [Eu(5,6-diethyl-2,6-bis(1,2,4-triazin-3-yl)pyridine)(nitrate)₃(H₂O)]·(acetonitrile)；acetonitrile;3-[6-(5,6-diethyl-1,2,4-triazin-3-yl)pyridin-2-yl]-5,6-diethyl-1,2,4-triazine;europium(3+);trinitrate;hydrate
• CAS: 1417220-18-8
• 化学式: C₂H₃N*C₁₉H₂₅EuN₁₀O₁₀
• 分子量: 746.481
• InChiKey: OLIBDOLOQONTCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.02
• 重原子数：
  43
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  304
• 氢给体数：
  1
• 氢受体数：
  18

反应信息

• 作为产物：
  描述：

  乙腈 、 europium(III) nitrate hexahydrate 、 3-[6-(5,6-二乙基-1,2,4-三嗪-3-基)吡啶-2-基]-5,6-二乙基-1,2,4-三嗪 反应 0.5h， 生成 [Eu(EtBTP)(nitrate)₃(H₂O)]·(acetonitrile)
  参考文献：
  名称：

  Trivalent Actinide and Lanthanide Complexation of 5,6-Dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine (RBTP; R = H, Me, Et) Derivatives: A Combined Experimental and First-Principles Study

  摘要：

  Complexations of lanthanide ions with 5,6-dialkyl-2,6-bis(1,2,4-triazin-3-yl)pyridine [RBTP; R = H (HBTP), methyl (MeBTP), ethyl (EtBTP)] derivatives have been studied in the acetonitrile medium by electrospray ionization mass spectrometry, time-resolved laser-induced fluorescence spectroscopy, and UV-vis spectrophotometric titration. These studies were carried out in the absence and presence of a nitrate ion in order to understand the effect of the nitrate ion on their complexation behavior, particularly in the poor solvating acetonitrile medium where strong nitrate complexation of hard lanthanide ions is expected. Consistent results from all three techniques undoubtedly show the formation of lower stoichiometric complexes in the presence of excess nitrate ion. This kind of nitrate ion effect on the speciation of Ln(3+) complexes of RBTP ligands has not so far been reported in the literature. Different Am3+ and Ln(3+) complexes were observed with RBTP ligands in the presence of 0.01 M tetramethylammonium nitrate, and their stability constant values are determined using UV-vis spectrophotometric titrations. The formation of higher stoichiometric complexes and higher stability constants for Am3+ compared to Ln(3+) ions indicates the selectivity of these classes of ligands. A single-crystal X-ray diffraction (XRD) study of europium(III) complexes shows the formation of a dimeric complex with HBTP and a monomeric complex with EtBTP, whereas MeBTP forms both the dimeric and monomeric complexes. Density functional theory calculations confirm the findings from single-crystal XRD and also predict the structures of Eu3+ and Am3+ complexes observed experimentally.

  DOI：

  10.1021/ic301881w