Lithium fluoride, powder,-300 mesh | 63439-17-8

• 英文名称: Lithium fluoride, powder,-300 mesh
• CAS: 63439-17-8
• 化学式: FHLi
• 分子量: 26.9473
• InChiKey: MDGGAEUUFAWUTG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.23
• 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：
  0
• 氢给体数：
  1
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  Lithium fluoride, powder,-300 mesh 以 neat (no solvent) 为溶剂， 生成 lithium fluoride
  参考文献：
  名称：

  Berzelius, W., Annalen der Physik (Berlin, Germany), 1824, vol. 1, p. 17 - 17

  摘要：

  DOI：
• 作为产物：
  描述：

  氢氟酸 、 lithium 以 solid matrix 为溶剂， 生成 Lithium fluoride, powder,-300 mesh
  参考文献：
  名称：

  Li 原子和 HX (X = F, Cl) 分子之间的反应：半经验 SCF MO 和基质隔离 ESR 研究

  摘要：

  Examination of reaction between the Li atom and the HX (X = F, Cl) molecule by a semiempirical molecular orbital method (AM1) revealed the spontaneous formation of the Li:HCl and Li:MF complexes with the respective heats of complexation of 75 and 84 kJ/mol. The calculations yielded totally different structures for the two complexes, however. In the Li:HCl complex, the unpaired electron is in die antibonding sigma orbital of the H-CI moiety and the elongated H-CI is sided by the Li atom bearing a substantial positive charge (+0.47). For the Li:HF complex, a linear Li-F-H structure was predicted. The unpaired electron resides in a s-p hybridized orbital of the Li atom directed away from the F atom, and the complex is formed by the dative interaction of the fluorine electrons with vacant Li orbitals. A substantial net negative charge (-0.18) is thus borne by the Li atom of the complex. Examination by ESR of argon matrixes in which Li atoms and HCl (and HF) molecules had been co-condensed indeed revealed the spontaneous formation of complexes exhibiting the ESR spectra which were in total accord with the structures and the SOMOs (singly occupied molecular orbitals) predicted above. In the case of Li/HCl/Ar system, the formation of the second complex, Li2Cl, was observed and was ascribed to the reaction between Li atoms and LiCl molecules inadvertently formed during deposition (Li + HCl --> H + LiCl). An examination of the Li:LiCl system by the AMI method revealed a spontaneous formation of the complex with the heat of complexation of 121 kJ/mol. The complex has an isosceles triangular form, and the unpaired electron renders a bent, one-electron bond between the two Li atoms.

  DOI：

  10.1021/jp9940497

文献信息

• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Li: MVol., 45, page 112 - 114
  作者：

  DOI：——

  日期：——
• Troost, Annales de Chimie et de Physique, <hi>1857</hi>, vol. 51, p. 128 - 128
  作者：Troost

  DOI：——

  日期：——