silanone-18O | 51186-99-3

• 英文名称: silanone-18O
• 英文别名: silicon monoxide
• CAS: 51186-99-3
• 化学式: OSi
• 分子量: 46.0855
• InChiKey: LIVNPJMFVYWSIS-NJFSPNSNSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.5
• 重原子数：
  2.0
• 可旋转键数：
  0.0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  17.07
• 氢给体数：
  0.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  盐酸 、 silanone-18O 以 gaseous matrix 为溶剂， 生成
  参考文献：
  名称：

  Infrared spectrum of matrix isolated ClSiO and ab initio calculations

  摘要：

  Cl atoms and SiO molecules are trapped in a solid Ar matrix at 16 K. The formation of the as yet unknown ClSiO molecule has been followed via its IR spectrum. The stretching frequencies of the isotopic isomer 35Cl28Si16O are observed at 1160.9 and 509.4 cm−1. Experiments with the 18O isotopic isomers were performed in order to confirm the assignment of the absorptions and to characterize the force field. With the help of quantum chemical calculations (DFT) the optimized ClSiO bond angle is obtained at 125.2°. The computed bond lengths are determined to be 153.6 pm for d(Si–O) and 207.8 pm for d(Si–Cl). The SiCl bond is weak in comparison with that of Cl2SiO (203.4 pm) which is in line with a decrease in the corresponding Si–Cl force constant. The calculation of its thermodynamic data, ΔfH0(298)=−167.2 kJ/mol; ΔfS0(298)=+279.1 J/(mol⋅K), is of high importance for high temperature gas phase reactions of industrial processes, e.g., the combustion of SiCl4 by O2.

  DOI：

  10.1063/1.478267
• 作为产物：
  描述：

  硅烷 在 ⁽¹⁸⁾O₂ 作用下， 以 neat (no solvent) 为溶剂， 生成 silanone-18O
  参考文献：
  名称：

  Infrared spectrum of matrix isolated ClSiO and ab initio calculations

  摘要：

  Cl atoms and SiO molecules are trapped in a solid Ar matrix at 16 K. The formation of the as yet unknown ClSiO molecule has been followed via its IR spectrum. The stretching frequencies of the isotopic isomer 35Cl28Si16O are observed at 1160.9 and 509.4 cm−1. Experiments with the 18O isotopic isomers were performed in order to confirm the assignment of the absorptions and to characterize the force field. With the help of quantum chemical calculations (DFT) the optimized ClSiO bond angle is obtained at 125.2°. The computed bond lengths are determined to be 153.6 pm for d(Si–O) and 207.8 pm for d(Si–Cl). The SiCl bond is weak in comparison with that of Cl2SiO (203.4 pm) which is in line with a decrease in the corresponding Si–Cl force constant. The calculation of its thermodynamic data, ΔfH0(298)=−167.2 kJ/mol; ΔfS0(298)=+279.1 J/(mol⋅K), is of high importance for high temperature gas phase reactions of industrial processes, e.g., the combustion of SiCl4 by O2.

  DOI：

  10.1063/1.478267

文献信息

• Matrix isolation and spectroscopic characterization of a linear AlOSi radical
  作者：Markus Junker、Markus Friesen、Hansgeorg Schnöckel

  DOI：10.1063/1.480710

  日期：2000.1.15

  past, matrix isolation technique proved to be a proper method to generate new species by oxidation and reduction of the high-temperature molecule SiO. In each case the variation of the SiO multiple bonding was of central interest. During the reduction of SiO with different metal atoms M, different MSiO intermediates result. The co-condensation of Al atoms with SiO ends up with a linear AlOSi radical

  过去，基质分离技术被证明是通过高温分子 SiO 的氧化和还原生成新物种的合适方法。在每种情况下，SiO 多重键合的变化都是最重要的。在用不同金属原子 M 还原 SiO 的过程中，会产生不同的 MSiO 中间体。Al 原子与 SiO 的共缩合以线性 AlOSi 自由基结束，这代表了通过 SiO 的 O 原子进行金属配位的第一个例子。基于红外和拉曼光谱的结构数据通过量子化学计算得到证实。AlOSi的键合类似于高温分子AlOAl的键合；然而，一个额外的电子存在于最低的反键 Π 轨道中。
• Infrared spectroscopic evidence for silicon-oxygen double bonds: silanone and the silanoic and silicic acid molecules
  作者：Robert Withnall、Lester Andrews

  DOI：10.1021/ja00294a070

  日期：1985.4