morpholinium tetrafluoroborate | 19585-43-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: morpholinium tetrafluoroborate
• 英文别名: morpholinium tetrafluoroborate [NH2(C2H4)2O][BF4], high temperature, orthorhombic, PNAM；Morpholin-4-ium;tetrafluoroborate
• CAS: 19585-43-4
• 化学式: BF₄*C₄H₁₀NO
• 分子量: 174.934
• InChiKey: WTVDFRIZIJUKCC-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  -0.12
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  25.8
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  morpholinium tetrafluoroborate 、 重水 以 重水 为溶剂， 生成 N,N-dideuteromorpholinium tetrafluoroborate
  参考文献：
  名称：

  Vibrational and thermodynamic properties and molecular motions in the incommensurate crystal of morpholinium tetrafluoroborate studied by 1H NMR

  摘要：

  Dynamics of molecules in morpholinium tetrafluoroborate, [NH2(C2H4)(2)O][BF4], has been studied in a wide temperature range by means of AC calorimetry, H-1 NMR and infrared spectroscopy. Simultaneously, DFT (density functional theory) calculations of the molecular structure and normal vibration frequencies have been performed by using various functionals for initial structural data of the low temperature phase. Infrared spectra of polycrystalline [NH2(C2H4)(2)O][BF4] have been analyzed in a frequency range 4000-400 cm (1). Substantial changes in a temperature evolution of internal modes of both morpholinium cations and [BF4] anions are due to the freezing of these moieties motions below 117 K. A dynamic non-equivalence of protons involved in N-H center dot center dot center dot F and N-H center dot center dot center dot O hydrogen bonds has been detected. Heat capacity anomalies around structural phase transitions detected by AC calorimetry (117 and 153 K) have been evaluated and described. A molecular mechanism of the phase transitions is discussed on the basis of presented results. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.chemphys.2011.01.002
• 作为产物：
  描述：

  吗啉 、 tetrafluoroboric acid 以 not given 为溶剂， 生成 morpholinium tetrafluoroborate
  参考文献：
  名称：

  Vibrational and thermodynamic properties and molecular motions in the incommensurate crystal of morpholinium tetrafluoroborate studied by 1H NMR

  摘要：

  Dynamics of molecules in morpholinium tetrafluoroborate, [NH2(C2H4)(2)O][BF4], has been studied in a wide temperature range by means of AC calorimetry, H-1 NMR and infrared spectroscopy. Simultaneously, DFT (density functional theory) calculations of the molecular structure and normal vibration frequencies have been performed by using various functionals for initial structural data of the low temperature phase. Infrared spectra of polycrystalline [NH2(C2H4)(2)O][BF4] have been analyzed in a frequency range 4000-400 cm (1). Substantial changes in a temperature evolution of internal modes of both morpholinium cations and [BF4] anions are due to the freezing of these moieties motions below 117 K. A dynamic non-equivalence of protons involved in N-H center dot center dot center dot F and N-H center dot center dot center dot O hydrogen bonds has been detected. Heat capacity anomalies around structural phase transitions detected by AC calorimetry (117 and 153 K) have been evaluated and described. A molecular mechanism of the phase transitions is discussed on the basis of presented results. (C) 2011 Elsevier B. V. All rights reserved.

  DOI：

  10.1016/j.chemphys.2011.01.002

文献信息

• KANTLEHNER W.; KIENITZ L.; JAUS H.; BREDERECK H., LIEBIGS ANN. CHEM., 1979, NO 12, 2089-2095
  作者：KANTLEHNER W.、 KIENITZ L.、 JAUS H.、 BREDERECK H.

  DOI：——

  日期：——
• MOHAMED, K. SYED;PADMA, D. K., INDIAN J. CHEM. A , 27,(1989) N, C. 759-763
  作者：MOHAMED, K. SYED、PADMA, D. K.

  DOI：——

  日期：——
• BRAUN H.; AMANN A.; BARNERT R.; FIRL J., Z. NATURFORSCH., 1980, B35, NO 11, 1398-1405
  作者：BRAUN H.、 AMANN A.、 BARNERT R.、 FIRL J.

  DOI：——

  日期：——
• Vibrational and thermodynamic properties and molecular motions in the incommensurate crystal of morpholinium tetrafluoroborate studied by 1H NMR
  作者：M. Owczarek、R. Jakubas、G. Bator、A. Pawlukojć、J. Baran、J. Przesławski、W. Medycki

  DOI：10.1016/j.chemphys.2011.01.002

  日期：2011.3

  Dynamics of molecules in morpholinium tetrafluoroborate, [NH2(C2H4)(2)O][BF4], has been studied in a wide temperature range by means of AC calorimetry, H-1 NMR and infrared spectroscopy. Simultaneously, DFT (density functional theory) calculations of the molecular structure and normal vibration frequencies have been performed by using various functionals for initial structural data of the low temperature phase. Infrared spectra of polycrystalline [NH2(C2H4)(2)O][BF4] have been analyzed in a frequency range 4000-400 cm (1). Substantial changes in a temperature evolution of internal modes of both morpholinium cations and [BF4] anions are due to the freezing of these moieties motions below 117 K. A dynamic non-equivalence of protons involved in N-H center dot center dot center dot F and N-H center dot center dot center dot O hydrogen bonds has been detected. Heat capacity anomalies around structural phase transitions detected by AC calorimetry (117 and 153 K) have been evaluated and described. A molecular mechanism of the phase transitions is discussed on the basis of presented results. (C) 2011 Elsevier B. V. All rights reserved.