trichloro-pentachloroethyl-silane | 18038-43-2

• 分子结构分类: 有机化合物 - 有机金属化合物 - 有机类金属化合物
• 英文名称: trichloro-pentachloroethyl-silane
• 英文别名: Trichlor-pentachloraethyl-silan；Trichloro(1,1,2,2,2-pentachloroethyl)silane
• CAS: 18038-43-2
• 化学式: C₂Cl₈Si
• 分子量: 335.732
• InChiKey: FVBYOLMUMWQWDZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.72
• 重原子数：
  11
• 可旋转键数：
  0
• 环数：
  0.0
• 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：

  trichloro-pentachloroethyl-silane 在 铜 作用下， 生成 trichloro-trichlorovinyl-silane
  参考文献：
  名称：

  Mueller; Beyer, Chemische Berichte, 1959, vol. 92, p. 1957,1961

  摘要：

  DOI：
• 作为产物：
  描述：

  乙基三氯硅烷 在 氯 作用下， 生成 trichloro-pentachloroethyl-silane
  参考文献：
  名称：

  Mueller; Beyer, Chemische Berichte, 1959, vol. 92, p. 1957,1961

  摘要：

  DOI：

文献信息

• Liquid-phase chlorination ofC-chlorovinylsilanes
  作者：V. G. Lakhtin、V. L. Ryabkov、A. V. Kisin、V. M. Nosova、M. V. Polyakova、E. A. Chernyshev

  DOI：10.1007/bf00696724

  日期：1995.11

  Liquid-phase chlorination of a number of chloro(chlorovinyl)methylsilanes was investigated. A number of novelC-chlorosilanes were characterized by IR and1H NMR spectra. Some regularities of these reactions were determined; correlations between the structure of chloro(chlorovinyl)methylsilanes and their reactivities were identified.

  研究了许多氯（氯乙烯基）甲基硅烷的液相氯化。许多新型 C-氯硅烷通过 IR 和 1 H NMR 光谱进行了表征。确定了这些反应的一些规律；确定了氯（氯乙烯基）甲基硅烷的结构与其反应性之间的相关性。
• Perfluoroalkyl-substituted Dicarboxylic Acids and Derivatives^1,2
  作者：E. T. McBee、C. W. Roberts、Gordon Wilson

  DOI：10.1021/ja01566a082

  日期：1957.5
• Motsarev,G.V. et al., Journal of general chemistry of the USSR, 1969, vol. 39, p. 1979 - 1981
  作者：Motsarev,G.V. et al.

  DOI：——

  日期：——
• Perchlorovinylsilane (Cl₂CCCl−SiCl₃):  Conformational Structure, Vibrational Analysis, and Torsional Potential Determined by Gas-Phase Electron Diffraction, ab Initio Calculations, and Variable Temperature Raman Spectroscopy
  作者：Tore H. Johansen、Kolbjørn Hagen、Karl Hassler、Alan Richardson、Uwe Pätzold、Reidar Stølevik

  DOI：10.1021/jp971686t

  日期：1997.12.1

  The molecular structure, conformation, vibrational spectra, and torsional potential of perchlorovinylsilane (PCV), Cl2C=CCl-SiCl3, have been studied by using gas-phase electron diffraction (GED) data at 100 degrees C and variable temperature Raman spectroscopy, together with ab initio molecular orbital calculations. The GED data were treated by using a dynamic theoretical model. This involves fitting a chosen two-term potential function to the experimental data, thereby obtaining values for both a 3-fold and a 6-fold potential constant (V-3 and V-6) in the series V(phi) = 1/2 Sigma(i)V(i)[1 - cos i(180 - phi)], where phi is the value of the torsional angle CCSiCl. According to the GED refinements, this molecule exists in the gas phase at 100 degrees C as a mixture of two minimum-energy conformers, syn (torsional angle phi(CCSiCl) = 0 degrees or 120 degrees) and anti (torsional angle phi(CCSiCl) = 180 degrees), where the anti form predominates, occupying approximately 80% of the gas composition. Relevant structural parameters are as follows(anti): Bond lengths(r(g)): r(Si-C) 1.863(13) Angstrom, r[(Si-Cl)] = 2.020(3) Angstrom (average value), r(C=C) 1.349(12) Angstrom. Bond angles (angle(alpha)): angle[CSiCl] = 111.1(15)degrees, angle CCSi = 124.0(12)degrees. Error limits are given as 2 sigma (sigma includes estimates of uncertainties in voltage/height measurements and correlation in the experimental data). The estimated experimental conformational energy difference obtained from GED is Delta E degrees(A-S) = -1.04(+/-0.58) kcal/mol, based on the refined value of the V-3 potential constant. From the variable temperature Raman study, two corresponding energy differences obtained from two separate pairs of doublets in the liquid phase are Delta E degrees(A-S) = -0.30(1) and Delta E degrees(A-S) = -0 43(5) kcal/mol. The ab initio value (HF/6-31G(d)) was Delta E degrees(A-S) = -1.43 kcal/mol. All results suggest that anti is the low-energy form. Full geometry optimizations were performed for seven pseudoconformers (including 120 degrees and 180 degrees forms), which were employed in the dynamic GED model, by using the a.b initio MO HF/6-31G(d) level of theory. Scaled HF zero-point vibrational energy corrections were estimated from frequency calculations. The theoretical results are compared with experimental observations.
• Motsarev,G.V. et al., Journal of general chemistry of the USSR, 1968, vol. 38, p. 1139 - 1143
  作者：Motsarev,G.V. et al.

  DOI：——

  日期：——