Cr(aniline)2(1+) | 149039-25-8

• 英文名称: Cr(aniline)2(1+)
• 英文别名: aniline,chromium
• CAS: 149039-25-8；659718-72-6；659718-73-7
• 化学式: C₁₂H₁₄CrN₂
• 分子量: 238.253
• InChiKey: KBHVEXYWDGNRIX-UHFFFAOYSA-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：
  None
• 氢给体数：
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• 氢受体数：
  None

反应信息

• 作为产物：
  描述：

  铬 、 苯胺 以 neat (no solvent, gas phase) 为溶剂， 生成 Cr(aniline)(1+) 、 Cr(aniline)2(1+)
  参考文献：
  名称：

  The Site of Cr⁺ Attachment to Gas-Phase Aniline from Infrared Spectroscopy

  摘要：

  Infrared spectroscopy of gas-phase Cr+ complexes of aniline was studied using the FELIX free electron laser interfaced to a Fourier transform ion cyclotron resonance spectrometer. For both the monomer complex Cr+(aniline) and the dimer complex Cr+(aniline)2 the spectra showed features indicating binding of the metal ion to the aromatic pi cloud, as opposed to the nitrogen atom. Agreement with DFT-calculated infrared absorption spectra for the ring-bound complexes was good using the MPW1PW91 functional, but the B3LYP functional predicted the wrong binding site. The spectroscopic results resolve the ambiguity in computational prediction of the preferred binding site and support the use of the MPW1PW91 functional for these systems.

  DOI：

  10.1021/ja038867v