2,4,6-triphenyl-d₁₅-pyrylium tetrafluoroborate | 136489-99-1

• 英文名称: 2,4,6-triphenyl-d₁₅-pyrylium tetrafluoroborate
• CAS: 136489-99-1
• 化学式: BF₄*C₂₃H₁₇O
• 分子量: 411.073
• InChiKey: LZFKMPLWYQWQIE-VOIOPHNXSA-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：
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反应信息

• 作为反应物：
  描述：

  硝基甲烷 、 2,4,6-triphenyl-d₁₅-pyrylium tetrafluoroborate 在 三乙胺 作用下， 以 乙醇 为溶剂， 以58%的产率得到2,4,6-triphenyl-d₁₅-nitrobenzene
  参考文献：
  名称：

  ESR studies of nitrogen-centered free radicals. 40. Exceptionally persistent nitrogen-centered free radicals. Preparation, isolation, and molecular structure of N-(arylthio)-2,4,6-triphenylanilino radicals

  摘要：

  The preparation, isolation, molecular structure, and ESR spectra of N-(arylthio)-2,4,6-triphenylanilino radicals 2 are described. Radicals 2 have been prepared by oxidation of N-(arylthio)-2,4,6-triphenylaniline (1) with PbO2 and studied by ESR spectroscopy. The radical solutions (benzene) were greenish blue or yellowish green, absorbing in the visible region at 513-535 and 626-644 nm. The radicals persist over a long period with only a slight or no decomposition, even in the presence of atmospheric oxygen, and have shown no tendency to dimerize, even at low temperatures. These properties have permitted us to isolate 2 as pure radical crystals and to determine the molecular structure of 2e by single-crystal X-ray analysis. The ESR spectrum of 2 consists of a broad 1:1:1 triplet (alpha-N, 0.890-0.896 mT), and hyperfine splittings due to protons were completely unresolved. However, on deuteriation of the 2,4,6-triphenyl groups on the anilino group, hyperfine splittings due to the anilino meta (0.133-0.134) and the arylthiyl ortho protons (0.088 mT) were found. Furthermore, at high gain satellite lines due to S-33 isotopes (0.51 mT) at natural abundance were detected. On the basis of these ESR results the spin density distribution in 2 is elucidated.

  DOI：

  10.1021/jo00023a032