phenol-borane trimethylamine | 352439-62-4

• 英文名称: phenol-borane trimethylamine
• CAS: 352439-62-4
• 化学式: C₃H₁₂BN*C₆H₆O
• 分子量: 167.059
• InChiKey: MYJXDWDBZSAABO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
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• 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：

  硼烷-三甲胺络合物 、 苯酚 以 neat (no solvent, gas phase) 为溶剂， 生成 phenol-borane trimethylamine
  参考文献：
  名称：

  Gas phase dihydrogen bonding: clusters of borane-amines with phenol and aniline

  摘要：

  In this article, we present the electronic and the vibrational spectroscopy of dihydrogen bonded clusters of phenol and aniline with borane-amines in supersonic jets. Laser-induced fluorescence excitation spectroscopy was used to characterize the formation of binary clusters. Fluorescence-detected infrared spectroscopy was used to probe the vibrations in the hydride (O-H and N-H) stretching region. The spectral shifts in the electronic as well as vibrational transitions upon cluster formation indicate that phenol and aniline are hydrogen bonded to borane-amines. Density functional theory-based calculations were carried out to determine the structures of the binary clusters. The formation of B-H... H-X (X=O, N) dihydrogen bonded clusters between borane-amines and phenol/aniline was deduced by comparing experimental and theoretical results. Comparison of the present results with other hydrogen bonded clusters of phenol and aniline indicates that dihydrogen bonds are comparable in strength to conventional sigma-type hydrogen bonds. (C) 2002 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0301-0104(02)00529-3