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Chemical Sciences Division
Rajakumar, B.; Arunan, E.|
Ab initio, DFT and transition state theory calculations on 1,2-HF, HCI and CIF elimination reactions from CH2F-CH2Cl
Phys. Chem. Chem. Phys.
3897 - 3904
Ethane, 1-chloro-2-fluoro- → C2H4 + ClF
600 - 1800
3.87x1014 [s-1] e-607000 [J/mole]/RT
Rate constant is high pressure limit
Calculated at HF/6-311++G(d,p) level. Very large barrier of 600 kJ/mol means this channel essentially doesnt happen
Ab initio and density functional theory (DFT) study of 1,2 Elimination channels from chloro, fluoro, and chlorofluoroethanes. Used mainly B3LYP/6-311++G(d,p) and CCSD(T)/6-311++G(d,p) energies. Rate expressions from TST. Hindered rotor included in partition functions.
DFT barriers agreed relatively well (5-10 kJ/mol) with experimental values. CCSD(T) barriers were somewhat high (about 30-40 kJ/mol). A factors were accordingly higher.
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Rate constant values calculated from the Arrhenius expression:
|T (K)||k(T) [s-1]|