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Title: Ab initio and RRKM study of the elimination of HF and HCl from chlorofluoroethylene
Journal: Chem. Phys. Lett.
Volume: 435
Page(s): 176 - 181
Year: 2007
Reference type: Journal article
Squib: 2007TAR/MAR176-181
Reaction:
CHCl=CHF → HCCCl + HF
Reaction order:
1
Rate expression:
no rate data available
Category: Theory
Data type:
Ab initio
Pressure dependence:
None reported
Comments:
No reaction rates given.
Ab initio study, using density functional theory (DFT)
B3LYP//6-31G+(d,p) energies.
CHClCHF -> HCCCl + HF
Ea = 79.4kcal/mol
DrH = 37.18kcal/mol
No uncertainties reported.
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