scandium hydride | 33486-02-1

• 英文名称: scandium hydride
• 英文别名: scandium monohydride
• CAS: 33486-02-1
• 化学式: HSc
• 分子量: 45.9639
• InChiKey: ZTOCXCPDHKWLBM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.27
• 重原子数：
  1.0
• 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：

  氢化钪 、 氢气 以 gaseous matrix 为溶剂， 生成 scandium hydride
  参考文献：
  名称：

  Fourier transform emission spectroscopy of the B ¹Π–X ¹Σ⁺, C ¹Σ⁺–X ¹Σ⁺, and G ¹Π–X ¹Σ⁺ systems of ScH and ScD

  摘要：

  The emission spectra of ScH and ScD have been observed in the 380 nm–2.5 μm spectral region using a Fourier transform spectrometer. The molecules were excited in a scandium hollow cathode lamp operated with neon gas and a trace of hydrogen or deuterium. Three transitions with a common lower state, assigned as the ground X 1Σ+ state, have been observed in the near infrared and visible regions. The ScH bands with 0–0 band origins at 5404, 13 574, and 20 547 cm−1 have been assigned as the B 1Π–X 1Σ+, C 1Σ+–X 1Σ+, and G 1Π–X 1Σ+ transitions, respectively. A rotational analysis of the 0–0, 1–1, 1–0, and 2–1 bands of the B 1Π–X 1Σ+ system, the 0–0 and 1–1 bands of the C 1Σ+–X 1Σ+ system and the 0–0 band of the G 1Π–X 1Σ+ system has been obtained. The principal molecular constants for the X 1Σ+ state of ScH are ΔG(1/2)=1546.9730(14) cm−1, Be=5.425 432(48) cm−1, αe=0.124 802(84) cm−1 and re=1.775 427(8) Å. The corresponding band systems of ScD have also been analyzed. A rotational analysis of the 0–0, 1–1, and 1–0 bands of the B 1Π–X 1Σ+ system, the 0–0, 1–1, 0–1, and 1–2 bands of the C 1Σ+–X 1Σ+ system and the 0–0 band of the G 1Π–X 1Σ+ system has been obtained. The equilibrium molecular constants determined for the ground state of ScD are ωe=1141.2650(31) cm−1, ωexe=12.3799(15) cm−1, Be=2.787 432(41) cm−1, αe=0.045 321(73) cm−1, and re=1.771 219(13) Å. The ScH assignments are supported by recent theoretical predictions made by Anglada et al. [Mol. Phys. 66, 541 (1989)] as well as the experimental results available for ScF and the isovalent YH and LaH molecules. Although some unassigned bands have been attributed to ScH and ScD by previous workers, there have been no previous analyses of ScH or ScD spectra.

  DOI：

  10.1063/1.472130

文献信息

• Methane Activation by Laser-Ablated Group 3 Metal Atoms:  Infrared Spectra and Structures of the CH₃−MH and CH₂−MH₂ Complexes
  作者：Han-Gook Cho、Lester Andrews

  DOI：10.1021/om060816u

  日期：2007.1.1

  are comparable to each other, on the basis of electronic structure calculations, and the methylidene dihydride complex is symmetrical without agostic distortion. The number of valence electrons of the metal is evidently an important factor in the magnitude of the agostic interaction in these simple methylidene systems.

  与第3组金属原子的甲烷活化反应发现Sc，Y和La与其他早期过渡金属一样有效。从基质红外光谱中为每种金属鉴定了两种主要产物CH 3 -MH和CH 2 -MH 2。单插入产物随着金属原子质量的增加而变得更加有利，这与从其他早期过渡金属体系中观察到的总体趋势相反。CH 3 -MH和CH 2 -MH 2的C-M键长在电子结构计算的基础上，它们彼此可比，并且亚甲基二氢化物配合物是对称的，不会产生扭曲。在这些简单的亚甲基系统中，金属的价电子数量显然是困扰相互作用的重要因素。