1lambda2-硅杂环戊烷 | 288-06-2

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 中文名称: 1lambda2-硅杂环戊烷
• 英文名称: Silacyclopentan
• 英文别名: silacyclopentane；silolane
• CAS: 288-06-2
• 化学式: C₄H₁₀Si
• 分子量: 86.2089
• InChiKey: DWRSCILTXDLQBG-UHFFFAOYSA-N

物化性质

• 沸点：
  70.7-70.8 °C(Press: 733.5 Torr)
• 密度：
  0.8065 g/cm3

计算性质

• 辛醇/水分配系数(LogP)：
  0.79
• 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

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  1lambda2-硅杂环戊烷 以 solid matrix 为溶剂， 生成 silacylopentyl
  参考文献：
  名称：

  Jackson, Richard A.; Zarkadis, Antonios K., Journal of the Chemical Society. Perkin transactions II, 1990, # 7, p. 1139 - 1142

  摘要：

  DOI：
• 作为产物：
  描述：

  1,4-丁二醇 在 硅烷 作用下， 生成 1lambda2-硅杂环戊烷
  参考文献：
  名称：

  Jurew; Makarow, Doklady Akademii Nauk SSSR, 1959, vol. 128, p. 121

  摘要：

  DOI：

文献信息

• Cyclic Organosilicon Compounds. II. Ring Size and Reactivity in the Alkali-catalyzed Hydrolysis of Silanes
  作者：Robert West

  DOI：10.1021/ja01652a036

  日期：1954.12
• Reikhsfel'd,V.O.; Finogenov,Yu.S., Journal of general chemistry of the USSR, 1974, vol. 44, p. 275 - 279
  作者：Reikhsfel'd,V.O.、Finogenov,Yu.S.

  DOI：——

  日期：——
• Plate et al., Doklady Akademii Nauk SSSR, 1954, vol. 97, p. 847,849
  作者：Plate et al.

  DOI：——

  日期：——
• Far‐infrared spectra and two‐dimensional potential energy surface of silacyclopentane and its deuterated isotopomers
  作者：Lloyd F. Colegrove、James C. Wells、J. Laane

  DOI：10.1063/1.458998

  日期：1990.11

  The far-infrared spectra of silacyclopentane and its 1-d1 and 1,1-d2 isotopomers have been recorded and analyzed. Spectral series corresponding to the bending and twisting transitions were observed. Bend-twist combination bands and bending overtone spectra were also detected. Kinetic energy (reciprocal reduced mass) expansions were calculated for the bending and twisting motions. These were used along with a five-term two-dimensional potential energy surface in the vibrational Hamiltonian in order to calculate the energy states. The basis sets were carefully generated to ensure that these levels were accurately calculated. The potential energy surface calculation does an excellent job of reproducing the 103 observed transition frequencies. The potential surface has energy minima at twist angles of 30°. The barrier to planarity is 2110±200 cm−1. The bent structure, which corresponds to a saddle point on the surface, has an energy about 1500 cm−1 above the twisted conformation.
• Conformational stability, r0 structural parameters, ab initio calculations, and vibrational assignment for silacyclopentane
  作者：Gamil A. Guirgis、Ahmed M. El Defrawy、Todor K. Gounev、Mamdouh S. Soliman、James R. Durig

  DOI：10.1016/j.molstruc.2006.07.041

  日期：2007.4

  The infrared spectra (3500-50 cm(-1)) of the gas and solid and the Raman spectrum (3200-30 cm(-1)) of liquid silacyclopentane, c-C4H8SiH2, have been recorded. Additionally the infrared spectrum (3200-400 cm(-1)) of liquid xenon solutions has been recorded at -65 and -95 degrees C. In all of the physical states only one conformer was detected which is the twisted C-2 form. The conformational energetics have been calculated with the Moller-Plesset perturbation method to the second order, (MP2(full)) as well as with density functional theory by the B3LYP method utilizing a variety of basis sets. All of these calculations predict only one stable conformer i.e. the C-2 form with an average barrier to planarity of 2558 cm(-1) (30.60 kJ/mol) from the MP2 calculations and a significantly lower value of 1918 cm(-1) (22.95 k.J/mol) from the DFT calculations with neither calculations being significantly effect by inclusion of diffuse functions. From the isolated SiH frequency from the SiHD isotopomer the SiH distance was calculated to be 1.486(3) angstrom. By utilizing the previously reported microwave rotational constants for three isotopomers (Si-28,Si-29, and Si-28-d(2)) combined with the structural parameters predicted from the MP2(full)/6-311 + G(d,p) calculations, adjusted r(0) structural parameters have been obtained. The determined heavy atom distances are: r(0)(SiC) = 1.890(5); r(0)(C2C4) and (C3C5) = 1.547(5); r(0)(C4C5) = 1.535(5) angstrom and the angles in degrees: angle CSiC = 95.9(5)degrees; angle SiCC = 103.3(5)degrees; angle CCC = 107.9(5)degrees with the two dihedral angles angle SiCCC = -38.3(3)degrees and angle CCCC - 52.4(3)degrees. A complete vibrational assignment is given for the twisted C2 conformer for the normal species and the Si-d(2) isotopomer which are supported by normal coordinate calculations utilizing scaled force constants from ab initio MP2(full)/6-31G(d) calculations. The results of these spectroscopic and theoretical studies are discussed and compared to the corresponding results for some similar molecules. (c) 2006 Elsevier B.V. All rights reserved.