hydrogen sulfide compound with krypton (1:1) | 223448-78-0

• 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: hydrogen sulfide compound with krypton (1:1)
• CAS: 223448-78-0
• 化学式: HS*Kr
• 分子量: 116.874
• InChiKey: JLKVEWHPHQOVLQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.38
• 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：
  1.0
• 氢受体数：
  0.0

反应信息

• 作为产物：
  描述：

  氪气 、 硫化氢 以 gas 为溶剂， 生成 hydrogen sulfide compound with krypton (1:1)
  参考文献：
  名称：

  Excited-state site effects in luminescence spectroscopy of SH radicals in krypton matrices: Experiment and simulations

  摘要：

  The specific features in luminescence spectra of SH radicals in solid krypton differing remarkably from those of SH and OH species in various rare-gas matrices are discussed. Of special interest in Kr matrices are two bands appearing in the SH emission spectra under the A 2Σ+←X 2Π excitation, which center at 375 and 413 nm and possess very different lifetimes, 350 and 750 ns. Along with the experimental findings, we describe the results of the mixed quantum-classical molecular dynamics simulations of the emission spectra performed on the diatomics-in-molecules potential energy surfaces of the ground and excited states of the clusters SH@Krn (n⩾250). The simulations show that both bands in the emission spectra refer to the same (A 2Σ+,v′=0→X 2Π,v″) transition and originate from two different trapping sites in the excited state. The band at the shorter wavelength corresponds to the site with a relatively free movement of SH (A) inside the lattice while the adjacent more intense band at the longer wavelength is associated with the site where one of the matrix atoms is attached to the guest molecule forming a transient complex SH(A)⋅Kr inside the solvation shell.

  DOI：

  10.1063/1.478482

文献信息

• Electronic spectroscopy of the R⋅SH (R=Ne, Ar, Kr) complexes
  作者：Min-Chieh Yang、Christopher C. Carter、Terry A. Miller

  DOI：10.1063/1.474716

  日期：1997.9

  The laser induced fluorescence spectra of the thiohydroxyl radical inert gas complexes, R⋅SH (R=Ne, Ar, and Kr) are reported. The spectra of numerous isotopomers involving S32, S34, Kr84, Kr86, H1, and H2 have been observed. By using isotopic shifts of the heavy atoms, and other observations, the overwhelming majority of the 60 observed vibronic transitions have been assigned as originating from the vibrationless level of the X̃ Π2 state and terminating on specific vibrational levels (vSH, vbk, vs) of the Ã Σ+2 state, where nominally vs is the R-SH stretch, vSH is the SH monomer stretch, and vbk is the bending vibration. Vibrational frequencies, ωe, and anharmonicities, ωexe, for many of the modes are obtained, as well as dissociation energies (assuming a simple model) for both the à and X̃ states of the R⋅SH complexes.
• High resolution electronic spectroscopy of the R⋅SH complexes (R= Ne, Ar, Kr)
  作者：Christopher C. Carter、Terry A. Miller

  DOI：10.1063/1.474717

  日期：1997.9

  The high resolution laser induced fluorescence spectra of the Ã 2Π3/2 electronic transition of the R⋅SH/D (R= Kr, Ar, Ne) van der Waals (vdW) complexes are reported. Analysis of these bands requires the inclusion of rotation, fine and hyperfine structure, spin-rotation interactions, and parity splittings. A number of molecular parameters are determined, along with internuclear bond distances between the R and the SH moiety. Comparison of the present results for R⋅SH/D is made with the analogous R⋅OH/D species where applicable. In addition, the detailed “rotational” structure and the highly precise determinations of the band origins of the different heavy atom isotopomers are critical for absolute vibrational quantum number assignment in the à state.
• Characterization of the ground X̃  2Π state of the complexes R⋅SH (R=Ne,Ar,Kr)
  作者：Min-Chieh Yang、Christopher C. Carter、Terry A. Miller

  DOI：10.1063/1.478633

  日期：1999.4.15

  Information characterizing the X̃  2Π state of the R⋅SH (R=Ne,Ar,Kr) complexes has been obtained from two complementary experimental techniques. The spin-vibronic energy levels have been determined by wavelength resolved fluorescence spectroscopy subsequent to laser excitation of specific vibrational levels of the Ã 2Σ+ state. In addition, several “hot” bands from excited spin-vibronic levels of X̃ 2Π Ne⋅SH have been observed and assigned. The experimental data have been used to construct a simple model for the ground state potential energy surface for each complex. These models show that the most stable conformation for each complex is linear H-bonded, but the barrier to isomerization to the S-bonded complex is quite low. The overall bonding is somewhat weaker and more isotropic than the corresponding hydroxyl complexes.