Calcium;fluoride | 21308-26-9

• 分子结构分类: 无机化合物 - 混合金属/非金属化合物 - 碱土金属盐
• 英文名称: Calcium;fluoride
• CAS: 21308-26-9
• 化学式: CaF
• 分子量: 59.0764
• InChiKey: CERQBCLPCHKRKB-UHFFFAOYSA-M

计算性质

• 辛醇/水分配系数(LogP)：
  -3.38
• 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：
  0
• 氢受体数：
  1

反应信息

• 作为产物：
  描述：

  氟甲烷 、 calcium 以 neat (no solvent, gas phase) 为溶剂， 生成 Calcium;fluoride
  参考文献：
  名称：

  Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations

  摘要：

  In the gas phase, the bare calcium monocation reacts with organic fluorides, via C-F bond activation to yield CaF+ together with the corresponding radical. Ab initio calculations are used to analyse the mechanism of reaction with fluoromethane, Density-functional calculations lead to underestimated reaction barriers, whereas ACPF and CCSD(T) calculations with large basis sets provide good agreement with experiment. The reaction involves a tightly bonded TS in which an electron is transferred from calcium to carbon; this structured harpoon mechanism highlights the simultaneous importance of electron transfer and of metal-fluorine bonding in reductive defluorination processes. (C) 1997 Elsevier Science B,V.

  DOI：

  10.1016/s0009-2614(97)00560-5

文献信息

• Electronic branching in reactions of calcium (3P,1D) and magnesium(3P) with fluorine, chlorine, and bromine: experiments and global model
  作者：Andrzej. Kowalski、Michael. Menzinger

  DOI：10.1021/j100368a034

  日期：1990.3
• Electron-transfer reactivity in the activation of organic fluorides by bare metal monocations
  作者：Jeremy N. Harvey、Detlef Schröder、Wolfram Koch、David Danovich、Sason Shaik、Helmut Schwarz

  DOI：10.1016/s0009-2614(97)00560-5

  日期：1997.7

  In the gas phase, the bare calcium monocation reacts with organic fluorides, via C-F bond activation to yield CaF+ together with the corresponding radical. Ab initio calculations are used to analyse the mechanism of reaction with fluoromethane, Density-functional calculations lead to underestimated reaction barriers, whereas ACPF and CCSD(T) calculations with large basis sets provide good agreement with experiment. The reaction involves a tightly bonded TS in which an electron is transferred from calcium to carbon; this structured harpoon mechanism highlights the simultaneous importance of electron transfer and of metal-fluorine bonding in reductive defluorination processes. (C) 1997 Elsevier Science B,V.