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Defluorination of HFCs by a magnesium reagent.

Daniel J SheldonJoseph M ParrMark R Crimmin
Published in: Dalton transactions (Cambridge, England : 2003) (2024)
Reaction of a series of HFCs with a main group reagent containing a Mg-Mg bond results in defluorination to form the corresponding magnesium fluoride complex. In the case of 1,1,1,2-tetrafluoroethane (HFC-134a) generation of the fluoride occurs alongside selective formation of 1,1-difluoroethene. DFT calculations have been carried out to better understand the selectivity and compare the barriers for sp 3 C-F bond activation with sp 3 C-H bond activation in this system.
Keyphrases
  • density functional theory
  • drinking water
  • transition metal
  • molecular dynamics
  • electron transfer
  • molecular dynamics simulations
  • molecular docking
  • crystal structure