monofluorosilylene | 50561-30-3

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 类金属盐
• 英文名称: monofluorosilylene
• CAS: 50561-30-3
• 化学式: FHSi
• 分子量: 48.0918
• InChiKey: CALKZXORPAWAFP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  三氟-硅烷 以 gaseous matrix 为溶剂， 生成 monofluorosilylene
  参考文献：
  名称：

  喷射冷却的 HSiF 和 DSiF 的单振动能级发射光谱

  摘要：

  利用单振动能级发射光谱技术，研究了喷射冷却的 HSiF 和 DSiF 的基态振动流形。使用三氟硅烷（HSiF3 或 DSiF3）作为前体，在脉冲放电射流中产生自由基。首次确定了两种同位素的气相基态谐波振动频率。使用振动频率和文献值对离心变形常数进行法向坐标分析可以确定所有六个基态力常数。我们之前的基态旋转常数与计算出的对 α 常数的谐波贡献相结合，以获得平均 (rz) 结构和平衡 (rez) 结构的估计。

  DOI：

  10.1063/1.1374956

文献信息

• Pulsed discharge jet spectroscopy of DSiF and the equilibrium molecular structure of monofluorosilylene
  作者：Warren W. Harper、David A. Hostutler、Dennis J. Clouthier

  DOI：10.1063/1.473484

  日期：1997.3.15

  The jet-cooled laser induced fluorescence excitation spectrum of the Ã 1A′′−X̃ 1A band system of DSiF has been observed using the pulsed discharge jet technique. Vibrational analysis of the spectrum yielded upper state harmonic vibrational frequencies of ω1=1322, ω2=444, and ω3=867 cm−1. Vibronic bands involving all of the upper state fundamentals of HSiF and DSiF have now been rotationally analyzed, allowing a determination of the excited state equilibrium structure as re′(SiH)=1.526±0.014 Å, re′(SiF)=1.597±0.003 Å, and θe′(HSiF)=115.0±0.6°. The harmonic frequencies and centrifugal distortion constants were used to obtain harmonic force fields and average (rz) structures for the ground and excited states. The ground state average structure was used to estimate the equilibrium structure of re″(SiH)=1.528±0.005 Å, re″(SiF)=1.603±0.003 Å, and θe″(HSiF)=96.9±0.5°.
• Unimolecular decomposition of silane, fluorosilane, and difluorosilane at high temperatures
  作者：Mitsuo Koshi、Shin Kato、Hiroyuki Matsui

  DOI：10.1021/j100156a035

  日期：1991.2

  The thermal decomposition of SiH4, SiH3F, and SiH2F2 diluted in AR was studied behind incident shock waves by monitoring Ir emission from these reactant molecules. The rate constants of the unimolecular decomposition for all of three molecules were found to be in the pressure falloff region over the present experimental conditions (T = 1190-2150 K and P = 0.2-1.6 atm). The activation energies of measured rate constants were compared with heats of reactions for the various possible pathways for the thermal decomposition of these molecules and it was concluded that three-center H-2 elimination reactions were the dominant pathways for unimolecular reactions of SiH4-n(F)n (n = 0, 1, and 2). These rate constants decrease with increasing number of fluorine atoms, n, in SiH4-n(F)n. RRKM falloff calculations have been performed to examine the effect of fluorine substitution on the unimolecular decomposition rates of these molecules.
• Matrix isolation studies of the reactions of silicon atoms. II. Infrared spectrum and structure of matrix‐isolated fluorosilylene: HSiF
  作者：Zakya Kafafi Ismail、Leif Fredin、Robert H. Hauge、John L. Margrave

  DOI：10.1063/1.444083

  日期：1982.8.15

  Silicon spontaneously reacts with HF and DF to form the molecules HSiF and DSiF in solid argon. Photolysis of the matrix during deposition greatly enhances the yield of these products. Frequencies for the three infrared active modes of HSiF and DSiF have been accurately measured. The force field of this triatomic molecule has been fully determined through normal coordinate analyses. Thermodynamic functions for the fluorosilylene have been calculated.
• Doppler‐limited dye laser excitation spectroscopy of the <i>A</i>̃ ¹<i>A</i>’’(000)–<i>X</i>̃ ¹<i>A</i>’(000) band of HSiF
  作者：Tetsuo Suzuki、Kohzo Hakuta、Shuji Saito、Eizi Hirota

  DOI：10.1063/1.448915

  日期：1985.4.15

  The Ã 1A′′(000)–X̃ 1A′(000) band of HSiF was observed by Doppler-limited dye laser excitation spectroscopy. The HSiF molecule was produced by the reaction of SiH3F with microwave discharge products of CF4. The observed spectrum was found to be almost free of perturbations and was readily assigned to about 1300 transitions of K′a−K′′a=5–6, 4–5, 3–4, 2–3, 1–2, 0–1, 1–0, 2–1, 3–2, 4–3, 5–4, 0–0, 1–1, and 2–0. A least-squares analysis of the observed spectrum yielded the rotational constants and the centrifugal distortion constants for both the à and X̃ states. The molecular structure was discussed using the observed rotational constants.
• Single vibronic level emission spectroscopy of jet-cooled HSiF and DSiF
  作者：David A. Hostutler、Dennis J. Clouthier、R. H. Judge

  DOI：10.1063/1.1374956

  日期：2001.6.22

  Using the technique of single vibronic level emission spectroscopy, the ground state vibrational manifolds of jet-cooled HSiF and DSiF have been studied. The radicals were produced in a pulsed electric discharge jet using trifluorosilane (HSiF3 or DSiF3) as the precursor. The gas phase ground state harmonic vibrational frequencies of both isotopomers have been determined for the first time. A normal

  利用单振动能级发射光谱技术，研究了喷射冷却的 HSiF 和 DSiF 的基态振动流形。使用三氟硅烷（HSiF3 或 DSiF3）作为前体，在脉冲放电射流中产生自由基。首次确定了两种同位素的气相基态谐波振动频率。使用振动频率和文献值对离心变形常数进行法向坐标分析可以确定所有六个基态力常数。我们之前的基态旋转常数与计算出的对 α 常数的谐波贡献相结合，以获得平均 (rz) 结构和平衡 (rez) 结构的估计。