Zirconium monosulphide | 12067-18-4

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 过渡金属有机体
• 英文名称: Zirconium monosulphide
• 英文别名: sulfanylidenezirconium
• CAS: 12067-18-4
• 化学式: SZr
• 分子量: 123.29
• InChiKey: JXPIUOLZLWXRGK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.65
• 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：
  32.1
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  锆 、 硫化氢 以 gaseous matrix 为溶剂， 生成 Zirconium monosulphide
  参考文献：
  名称：

  Rotational spectra and hyperfine constants of ZrO and ZrS

  摘要：

  The pure rotational spectra of ZrO and ZrS have been recorded using cavity Fourier transform microwave spectroscopy in the frequency range 9–26 GHz. The molecules were generated by laser ablation of a solid Zr rod in the presence of 0.05% of O2 or H2S, respectively, in either argon or neon. Rotational spectra of five previously unobserved isotopomers of ZrO in the X 1Σ+ state have been measured. Spectra for all five Zr32S isotopomers and for the Zr90S34 isotopomer in natural abundance have also been measured; this is the first report of pure rotational transitions for ZrS. Transitions in several excited vibrational states were also measured for the most abundant isotopomers of both species. Atomic mass-dependent Born–Oppenheimer breakdown correction terms were determined by fitting the data obtained for each molecule to a Dunham-like expression. Values for the equilibrium bond lengths of the two species were also calculated from the results of these fits. For both the Zr91S32 and Zr91O16 isotopomers, nuclear hyperfine structure due to the zirconium nucleus was observed and values for eQq0(91Zr) and CI(91Zr) have been determined. A rotational transition in the low lying a 3Δ state of ZrS has also been observed.

  DOI：

  10.1063/1.479014

文献信息

• Rotational spectra and hyperfine constants of ZrO and ZrS
  作者：Sara A. Beaton、Michael C. L. Gerry

  DOI：10.1063/1.479014

  日期：1999.6.8

  The pure rotational spectra of ZrO and ZrS have been recorded using cavity Fourier transform microwave spectroscopy in the frequency range 9–26 GHz. The molecules were generated by laser ablation of a solid Zr rod in the presence of 0.05% of O2 or H2S, respectively, in either argon or neon. Rotational spectra of five previously unobserved isotopomers of ZrO in the X 1Σ+ state have been measured. Spectra for all five Zr32S isotopomers and for the Zr90S34 isotopomer in natural abundance have also been measured; this is the first report of pure rotational transitions for ZrS. Transitions in several excited vibrational states were also measured for the most abundant isotopomers of both species. Atomic mass-dependent Born–Oppenheimer breakdown correction terms were determined by fitting the data obtained for each molecule to a Dunham-like expression. Values for the equilibrium bond lengths of the two species were also calculated from the results of these fits. For both the Zr91S32 and Zr91O16 isotopomers, nuclear hyperfine structure due to the zirconium nucleus was observed and values for eQq0(91Zr) and CI(91Zr) have been determined. A rotational transition in the low lying a 3Δ state of ZrS has also been observed.