Experimental and quantum chemical study of the reaction CF2 + CH3 ↔ CF2CH3 →CH2=CF 2 + H: A key mechanism in the reaction between methane and fluorocarbons
- Yu, H.
- Mackie, J.C.
- Kennedy, E.M.
- Dlugogorski, B.Z.
DOIAbstract
The reaction of CHClF2 with CH3Br was studied over the temperature range of 773-1123 K at atmospheric pressure in an alumina tubalar reactor. At temperatures <923 K, the major products are C 2F4 and CH2=CP2. The rate of formation of CH2=CF2 increases with temperature and, at 1123 K, CH2=CF2 becomes the dominant product. Other important products detected include CH4, CH2Br 2, C2H2, C2H4, CH 3Cl, and C3H2F4 (CH2= CFCF3). It is concluded that the formation of CH2=CF 2 occurs via the reaction of CH3 with CF2. To support this conclusion, the potential energy surface for reaction between the carbene, CF2, and the radical (CH3) has been investigated by quantum chemical techniques, using density functional (B3LYP//6-31G(d)) and MP2//6-31G(d) method...
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