monoscandium(III) tetrahydride | 90364-42-4

• 英文名称: monoscandium(III) tetrahydride
• CAS: 90364-42-4
• 化学式: H₄Sc
• 分子量: 48.9877
• InChiKey: OXULMFVQJMWHQM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.07
• 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：

  氢气 、 氢化钪 以 gaseous matrix 为溶剂， 生成 、 monoscandium(III) tetrahydride
  参考文献：
  名称：

  Homoleptic Tetrahydrometalate Anions MH₄^- (M = Sc, Y, La). Matrix Infrared Spectra and DFT Calculations

  摘要：

  Laser-ablated Sc, Y, and La atoms react with molecular hydrogen upon condensation in excess argon, neon, and deuterium to produce the metal dihydride molecules and dihydrogen complexes MH2 and (H-2)MH2. The homoleptic tetrahydrometalate anions ScH4-, YH4-, and LaH4- are formed by electron capture and identified by isotopic substitution (D-2, HD, and H-2 + D-2 mixtures). Doping with CCl4 to serve as an electron trap virtually eliminates the anion bands, and further supports the anion identifications. The observed vibrational frequencies are in agreement with the results of density functional theory calculations, which predict electron affinities in the 2.8-2.4 eV range for the (H-2)ScH2, (H-2)YH2, and (H-2)LaH2 complexes, and indicate high stability for the MH4- (M = Sc, La, Y) anions and suggest the promise of synthesis on a larger scale for use as reducing agents.

  DOI：

  10.1021/ja020112l