cyclobutylsilane | 80249-73-6

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: cyclobutylsilane
• CAS: 80249-73-6
• 化学式: C₄H₁₀Si
• 分子量: 86.2089
• InChiKey: CEPJDVVOYPTUTO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.32
• 重原子数：
  5
• 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：
  0

反应信息

• 作为产物：
  描述：

  环丁基溴化镁 在 碘硅烷 作用下， 以38.5%的产率得到cyclobutylsilane
  参考文献：
  名称：

  Dakkouri, Marwan; Kehrer, Hermann, Chemische Berichte, 1981, vol. 114, # 10, p. 3460 - 3461

  摘要：

  DOI：

文献信息

• Conformational and structural studies of cyclobutylsilane from temperature dependent infrared spectra of xenon solutions and ab initio calculations
  作者：Joshua J. Klaassen、Savitha S. Panikar、Gamil A. Guirgis、Horace W. Dukes、Justin K. Wyatt、James R. Durig

  DOI：10.1016/j.molstruc.2012.09.014

  日期：2013.1

  The infrared spectra (3500-220 cm(-1)) in the gas phase of cyclobutylsilane, c-C4H7SiH3 has been recorded. Variable temperature (-65 to -100 degrees C) studies of the infrared spectra (3500-400 cm(-1)) dissolved in liquid xenon have been carried out. From these data, both the equatorial and axial conformers have been identified and their relative stability obtained. The enthalpy difference has been determined from 15 band pairs to be 67 +/- 7 cm(-1) (0.81 +/- 0.08 kJ mol(-1)) with the equatorial conformer the more stable form. The percentage of the axial conformer is estimated to be 42 +/- 1% at ambient temperature. The conformational stabilities have been predicted from ab initio calculations utilizing several different basis sets up to aug-cc-pVTZ from both MP2(full) and density functional theory calculations by the B3LYP method. By utilizing previously reported microwave rotational constants along with ab initio MP2(full)/6-311+G(d,p) predicted structural values, adjusted r(0) parameters have been obtained for both conformers. The determined heavy atom distances (angstrom) for the equatorial [axial] form are Si-C-alpha = 1.879(3) [1.884(3)], C-alpha-C-beta, C-beta' = 1.562(3) [1.561(3)], C-gamma-C-beta, C-beta' = 1.551(3) [1.553(3)] and angles in degrees (degrees) angle SiC alpha C beta = 118.6(5) [113.2(5)], angle C beta C alpha C beta' = 88.2(5) [88.4(5)], angle C alpha C beta C gamma = 87.8(5) [88.9(5)], angle C beta C gamma C beta' = 88.9(5) [89.0(5)] and a puckering angle of 29.0(5) [23.5(5)]. Support for the vibrational studies have been provided from MP2(full)/6-31G(d) ab initio calculations to predict harmonic force constants, fundamental wavenumbers, infrared intensities, Raman activities and depolarization ratios for both conformers. The results are discussed and compared to the corresponding properties of some related molecules. (C) 2012 Elsevier B.V. All rights reserved.
• Dakkouri, Marwan; Kehrer, Hermann, Chemische Berichte, 1981, vol. 114, # 10, p. 3460 - 3461
  作者：Dakkouri, Marwan、Kehrer, Hermann

  DOI：——

  日期：——