cyclopropylsilane | 57522-88-0

• 分子结构分类: 有机化合物 - 碳氢化合物衍生物
• 英文名称: cyclopropylsilane
• 英文别名: Cyclopropylsilane
• CAS: 57522-88-0
• 化学式: C₃H₈Si
• 分子量: 72.182
• InChiKey: OOLSUZSNZJXGJJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.07
• 重原子数：
  4
• 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

• 作为反应物：
  描述：

  cyclopropylsilane 在 三溴化硼 作用下， 反应 18.0h， 生成 cyclopropylbromosilane
  参考文献：
  名称：

  Microwave, r0 structural parameters, conformational stability and vibrational assignment of cyclopropylcyanosilane

  摘要：

  The FT-microwave spectrum (6000-19,800 MHz) of cyclopropylcyanosilane, c-C3H5SiH2CN has been recorded and 773 transitions for the Si-28, Si-29, Si-30, C-13 and N-15 isotopomers have been assigned for cis and gauche conformers. Infrared spectra (3200-220 cm (1)) of gas and Raman spectra (3200-40 cm (1)) of the liquid have been recorded as well as the variable temperature (-60 to -100 degrees C) studies of the infrared spectra of the sample dissolved in liquid xenon. The enthalpy difference between the conformers in xenon solutions has been determined to be 123 +/- 13 cm (1) (1.47 +/- 0.16 kJ mol (1)) with the cis conformer as the more stable form. Approximately 48 +/- 2% of the cis form is present at ambient temperature. By utilizing the microwave rotational constants of six isotopomers for cis and seven isotopomers for gauche combined with the structural parameters predicted from MP2(full)/6-311+G(d, p) calculations, adjusted r(0) parameters have been obtained for both conformers. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.chemphys.2014.10.004
• 作为产物：
  描述：

  三甲氧基环丙基硅烷 在 lithium aluminium tetrahydride 作用下， 生成 cyclopropylsilane
  参考文献：
  名称：

  Infrared and Raman Spectra, Conformational Stability, ab Initio Calculations, and Vibrational Assignments for Cyclopropylchlorosilane

  摘要：

  The infrared (3300-30 cm(-1)) spectra of gaseous and solid cyclopropylchlorosilane, c-C3H5SiH2Cl, have bees recorded. Additionally, the Raman spectra (3200-30 cm(-1)) of the liquid and solid have been recorded and quantitative depolarization values obtained. Both the cis-and gauche conformers have been identified in the fluid phases but only the gauche conformer remains in the solid. Variable-temperature (-55 to -100 degrees C) studies of the infrared spectra of the sample dissolved in liquid xenon have been carried out. From these data, the enthalpy difference has been determined to be 98 +/- 10 cm(-1) (280 +/- 29 cal mol(-1)), but with the cis conformer being the more stable form which is consistent with the predictions from ab initio calculations at the highest level of calculation, MP2/6-311++G**. A complete vibrational assignment is proposed for both the cis and gauche conformers based on infrared band contours, relative intensities, depolarization values, and group frequencies. The vibrational assignments are supported by normal-coordinate calculations utilizing the force constants from ab initio MP2/6-31G* calculations. Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing a variety of basis sets up to 6-311++G** at levels of restricted Hartree-Fock (RHF) and/or Moller-Plesset (MP) to second order. The potential energy terms for the conformer interconversion have been obtained from the MP2/6-31G* calculation. The results are discussed and compared to those obtained for some similar molecules.

  DOI：

  10.1021/jp971894l

文献信息

• Electron diffraction investigation of the molecular structure of cyclopropyl silane
  作者：Marwan Dakkouri、Volker Typke

  DOI：10.1016/0022-2860(87)80029-7

  日期：1987.5

  Abstract The molecular structure of cyclopropyl silane (CPS) has been determined by gas phase electron diffraction. Among other parameters the bond distances (ra) are: C1C2 = 1.528(2) A, C2C3 = 1.490(4) A, SiC = 1.840(2) A, CH = 1.095(3) A. The angle between the ring plane and the bond SiC is 55.9(3)°. The introduction of a tilt of the silyl group is in agreement with the secondary effect of substituents

  摘要 环丙基硅烷（CPS）的分子结构已通过气相电子衍射确定。在其他参数中，键距 (ra) 是： C1C2 = 1.528(2) A, C2C3 = 1.490(4) A, SiC = 1.840(2) A, CH = 1.095(3) A . 环平面与键SiC的夹角为55.9(3)°。引入倾斜的甲硅烷基与取代基的次级效应一致。讨论了硅 3d 轨道在解释 CPS 结构数据中的作用。我们的结果支持根据 dπ 共轭对 SiC 键与硅的解释。这导致环结构的不对称。(pd)π 键合概念被认为是三种不同贡献的总和：离子、空间和 dπ 共轭。
• Isolated SiH and GeH stretching frequencies and bond strength differences in cyclopropyl and cyclopentyl silanes and germanes
  作者：D.C. McKean、A.R. Morrisson、M. Dakkouri

  DOI：10.1016/0584-8539(84)80102-6

  日期：1984.1
• Mironov,V.F. et al., Journal of general chemistry of the USSR, 1975, vol. 45, p. 1762 - 1767
  作者：Mironov,V.F. et al.

  DOI：——

  日期：——
• Infrared and Raman Spectra, Conformational Stability, <i>ab</i> <i>Initio</i> Calculations, and Vibrational Assignments for Cyclopropylchlorosilane
  作者：T. K. Gounev、Jeffery W. Weston、Shiyu Shen、M. Dakkouri、A. Grunvogel-Hurst、J. R. Durig

  DOI：10.1021/jp971894l

  日期：1997.11.1

  The infrared (3300-30 cm(-1)) spectra of gaseous and solid cyclopropylchlorosilane, c-C3H5SiH2Cl, have bees recorded. Additionally, the Raman spectra (3200-30 cm(-1)) of the liquid and solid have been recorded and quantitative depolarization values obtained. Both the cis-and gauche conformers have been identified in the fluid phases but only the gauche conformer remains in the solid. Variable-temperature (-55 to -100 degrees C) studies of the infrared spectra of the sample dissolved in liquid xenon have been carried out. From these data, the enthalpy difference has been determined to be 98 +/- 10 cm(-1) (280 +/- 29 cal mol(-1)), but with the cis conformer being the more stable form which is consistent with the predictions from ab initio calculations at the highest level of calculation, MP2/6-311++G**. A complete vibrational assignment is proposed for both the cis and gauche conformers based on infrared band contours, relative intensities, depolarization values, and group frequencies. The vibrational assignments are supported by normal-coordinate calculations utilizing the force constants from ab initio MP2/6-31G* calculations. Complete equilibrium geometries have been determined for both rotamers by ab initio calculations employing a variety of basis sets up to 6-311++G** at levels of restricted Hartree-Fock (RHF) and/or Moller-Plesset (MP) to second order. The potential energy terms for the conformer interconversion have been obtained from the MP2/6-31G* calculation. The results are discussed and compared to those obtained for some similar molecules.
• DAKKOURI H.; KEHRER H.; BUHMANN P., CHEM. BER., 1979, 112, NO 10, 3523-3525
  作者：DAKKOURI H.、 KEHRER H.、 BUHMANN P.

  DOI：——

  日期：——