1-fluoro-1-silacylohexane | 910663-66-0

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 1-fluoro-1-silacylohexane
• 英文别名: 1-Fluorosilinane；1-fluorosilinane
• CAS: 910663-66-0
• 化学式: C₅H₁₁FSi
• 分子量: 118.226
• InChiKey: IQPQFAPOMHDFDF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.86
• 重原子数：
  7
• 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：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  1-chloro-1-silacyclohexane 在 三氟化锑 作用下， 生成 1-fluoro-1-silacylohexane
  参考文献：
  名称：

  Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of 1-fluoro-1-silacyclohexane

  摘要：

  Raman spectra of 1-fluoro-1-silacyclohexane as a liquid were recorded at 293 K and polarization data obtained. Additional Raman spectra were recorded at various temperatures between 293 and 143 K, and intensity changes of certain bands with temperature were investigated. An apparently plastic phase was observed around 170 K, but no definite crystallization was ever obtained on cooling. The infrared spectra have been studied of the vapor, of an amorphous solid at 78 K and of the liquid in the range 600-100 cm(-1). No infrared bands present in the vapor or liquid vanished upon cooling.The compound exists a priori in two conformers, equatorial (e) and axial (a), and the experimental results suggest an equilibrium in which the a-conformer has 1.2 kJ mol(-1) lower enthalpy than the e-conformer in the liquid, leading to 60% a-conformer at ambient temperature.B3LYP calculations with various basis sets and the G3 model chemistry gave conformational enthalpy difference Delta H(e - a) in the range 0.6 and 1.8 kJ mol(-1). Infrared and Raman intensities, polarization ratios and vibrational frequencies for the e and a conformers were calculated. The wavenumbers of the vibrational modes were derived in the anharmonic approximation in B3LYP/cc-pVTZ calculations. An average relative deviation of ca. 1% between the observed and calculated wavenumbers for the 48 modes of the e and a conformers was found. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.02.016

文献信息

• Infrared and Raman spectra, conformations, ab initio calculations and spectral assignments of 1-fluoro-1-silacyclohexane
  作者：Peter Klaeboe、Valdemaras Aleksa、Claus J. Nielsen、Anne Horn、Gamil A. Guirgis、Michael D. Johnston

  DOI：10.1016/j.molstruc.2012.02.016

  日期：2012.5

  Raman spectra of 1-fluoro-1-silacyclohexane as a liquid were recorded at 293 K and polarization data obtained. Additional Raman spectra were recorded at various temperatures between 293 and 143 K, and intensity changes of certain bands with temperature were investigated. An apparently plastic phase was observed around 170 K, but no definite crystallization was ever obtained on cooling. The infrared spectra have been studied of the vapor, of an amorphous solid at 78 K and of the liquid in the range 600-100 cm(-1). No infrared bands present in the vapor or liquid vanished upon cooling.The compound exists a priori in two conformers, equatorial (e) and axial (a), and the experimental results suggest an equilibrium in which the a-conformer has 1.2 kJ mol(-1) lower enthalpy than the e-conformer in the liquid, leading to 60% a-conformer at ambient temperature.B3LYP calculations with various basis sets and the G3 model chemistry gave conformational enthalpy difference Delta H(e - a) in the range 0.6 and 1.8 kJ mol(-1). Infrared and Raman intensities, polarization ratios and vibrational frequencies for the e and a conformers were calculated. The wavenumbers of the vibrational modes were derived in the anharmonic approximation in B3LYP/cc-pVTZ calculations. An average relative deviation of ca. 1% between the observed and calculated wavenumbers for the 48 modes of the e and a conformers was found. (C) 2012 Elsevier B.V. All rights reserved.