[Tb(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-ocatdionate)3(H2O)2] | 1239195-06-2

• 分子结构分类: 有机化合物 - 有机卤素化合物 - 有机氟化物
• 英文名称: [Tb(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-ocatdionate)3(H2O)2]
• 英文别名: [Tb(fod)3(H2O)2]
• CAS: 1239195-06-2
• 化学式: C₃₀H₃₄F₂₁O₈Tb
• 分子量: 1080.49
• InChiKey: RDNZGZKNHAAAIS-UHFFFAOYSA-N

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

• 作为反应物：
  描述：

  1,10-菲罗啉 、 [Tb(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-ocatdionate)3(H2O)2] 以 乙醇 为溶剂， 生成 [Tb(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-ocatdionate)3(1,10-phenathroline)]
  参考文献：
  名称：

  Theoretical and Experimental Spectroscopic Approach of Fluorinated Ln³⁺−β-Diketonate Complexes

  摘要：

  In this paper we report the synthesis of two new complexes, [Eu(fod)(3)(phen)] and [Tb(fod)(3)(phen)] (fod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octadionate and phen = 1,10-phenanthroline), and their complete characterization, including single-crystal X-ray diffraction, UV-vis spectroscopy, IR spectroscopy, and TGA. The complexes were studied in detail via both theoretical and experimental approaches to the photophysical properties. The [Eu(fod)(3)(phen)] complex crystallizes in the monoclinic space group P2(1)/c. The crystal structure of [Eu(fod)(3)(phen)] exhibits an offset pi-pi stacking interaction between the phenanthroline ligands of adjacent lanthanide complexes. The Eu3+ cation is coordinated to three fod anionic ligands and to one phen. The symmetry around Eu3+ is best described as a highly distorted square antiprism. The molar absorption coefficients of [Eu(fod)(3)(phen)] and [Tb(fod)(3)(phen)] revealed an improved ability to absorb light in comparison with the stand-alone phen and fod molecules. [Tb(fod)(3)(phen)] emits weak UV excitation, with this feature being explained by the triplet-D-5(4) resonance, which contributes significantly to the nonradiative deactivation of Tb3+, causing a short lifetime and low quantum yield. The intensity parameters (Omega(2), Omega(4), and Omega(6)) of [Eu(fod)(3)(phen)] were calculated for the X-ray and Sparkle/AM1 structures and compared with values obtained for [Eu(fod)(3)(H2O)(2)] and [Eu(fod)(3)(phen-N-O)] (phen-N-O = 1,10-phenanthroline N-oxide) samples. Intensity parameters were used to predict the radiative decay rate. The theoretical quantum efficiencies from the X-ray and Sparkle/AM1 structures are in good agreement with the experimental values, clearly attesting to the efficacy of the theoretical models.

  DOI：

  10.1021/jp104038r
• 作为产物：
  描述：

  terbium(III) chloride hexahydrate 、 2,2-二甲基-6,6,7,7,8,8,8-七氟-3,5-辛二酮 、 水 在 NaOH 作用下， 以 乙醇 为溶剂， 生成 [Tb(6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-ocatdionate)3(H2O)2]
  参考文献：
  名称：

  Theoretical and Experimental Spectroscopic Approach of Fluorinated Ln³⁺−β-Diketonate Complexes

  摘要：

  In this paper we report the synthesis of two new complexes, [Eu(fod)(3)(phen)] and [Tb(fod)(3)(phen)] (fod = 6,6,7,7,8,8,8-heptafluoro-2,2-dimethyl-3,5-octadionate and phen = 1,10-phenanthroline), and their complete characterization, including single-crystal X-ray diffraction, UV-vis spectroscopy, IR spectroscopy, and TGA. The complexes were studied in detail via both theoretical and experimental approaches to the photophysical properties. The [Eu(fod)(3)(phen)] complex crystallizes in the monoclinic space group P2(1)/c. The crystal structure of [Eu(fod)(3)(phen)] exhibits an offset pi-pi stacking interaction between the phenanthroline ligands of adjacent lanthanide complexes. The Eu3+ cation is coordinated to three fod anionic ligands and to one phen. The symmetry around Eu3+ is best described as a highly distorted square antiprism. The molar absorption coefficients of [Eu(fod)(3)(phen)] and [Tb(fod)(3)(phen)] revealed an improved ability to absorb light in comparison with the stand-alone phen and fod molecules. [Tb(fod)(3)(phen)] emits weak UV excitation, with this feature being explained by the triplet-D-5(4) resonance, which contributes significantly to the nonradiative deactivation of Tb3+, causing a short lifetime and low quantum yield. The intensity parameters (Omega(2), Omega(4), and Omega(6)) of [Eu(fod)(3)(phen)] were calculated for the X-ray and Sparkle/AM1 structures and compared with values obtained for [Eu(fod)(3)(H2O)(2)] and [Eu(fod)(3)(phen-N-O)] (phen-N-O = 1,10-phenanthroline N-oxide) samples. Intensity parameters were used to predict the radiative decay rate. The theoretical quantum efficiencies from the X-ray and Sparkle/AM1 structures are in good agreement with the experimental values, clearly attesting to the efficacy of the theoretical models.

  DOI：

  10.1021/jp104038r