Ab Initio Molecular Orbital Study on Monofluorination Reaction of Hydrofluorocarbons over Cobalt Trifluoride
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...
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| Veröffentlicht in: | Journal of Japan Oil Chemists' Society 1994/08/20, Vol.43(8), pp.650-652 |
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| Hauptverfasser: | , , , |
| Format: | Artikel |
| Sprache: | eng |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | 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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| ISSN: | 1884-2003 1884-2003 |
| DOI: | 10.5650/jos1956.43.650 |