<I>Ab Initio</I> Molecular Orbital Study on Monofluorination Reaction of Hydrofluorocarbons over Cobalt Trifluoride

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  • 非経験的分子軌道法を用いたヒドロフルオロカーボンのCoF<SUB>3</SUB>によるモノフッ素化反応の研究
  • ヒ ケイケンテキ ブンシ キドウホウ オ モチイタ ヒドロ フルオロカーボン

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Abstract

Theoretical studies on monofluorination reactions of hydrofluorocarbons (HFCs) over CoF3 were carried out by ab initio molecular orbital calculation. The energy of radical intermediates in monofluorination was determined. The results obtained are consistent with the experimental regioselectivity of monofluorination for geminal-difluoro HFCs of C2C4 over CoF3.

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