(chloro-35Cl)silane-d3 | 118024-06-9

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物
• 英文名称: (chloro-35Cl)silane-d3
• CAS: 118024-06-9
• 化学式: ClH₃Si
• 分子量: 69.0855
• InChiKey: KOPOQZFJUQMUML-QEXXPNSVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.49
• 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：
  0.0
• 氢给体数：
  0.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  silver(I) chloride 、 iodosilane 以 neat (no solvent) 为溶剂， 生成 (chloro-35Cl)silane-d3
  参考文献：
  名称：

  High resolution infrared spectra and rovibrational analysis of the coupled ν2/ν5 bands of D3Si35Cl

  摘要：

  The Fourier transform infrared spectrum of monoisotopic (D3SiCl)-Cl-35 in the region of the nu(2)/nu(5) band system was recorded with a resolution of 2.4 x 10(-3) cm(-1). More than 9000 lines of the strongly Coriolis x,y-coupled bands, (nu(2))(0) = 701.936, and (nu(5))(0) =688.898 cm(-1), have been assigned, among them 276 forbidden but perturbation allowed transitions around avoided crossings according to Delta(k - l) = +/- 3 mechanisms. Three different models taking into account redundancies in the framework of unitary equivalent reductions of the rovibrational Hamiltonian have been employed to fit the data. All three models reproduced consistently the full data set employing 28 refined parameters with an rms deviation of 0.31 x 10(-3) cm(-1). The equivalence of the parameter sets was established by the agreement of parameter sums obtained with the different models. The analysis of the avoided crossings, together with the fit of the forbidden lines, allowed an independent determination of the ground state parameters A(0) and D-k(0). Combined with existing data for nu(1), nu(3), nu(4), and nu(6), the present results allowed the determination of experimental values, A(e) = 1.4371895(94) and B-e = 0. 19823049(59) cm(-1). The experimental results are compared with those of previous ab initio calculations of the anharmonic force field. (c) 2004 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2004.11.061