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Author(s):   Wang, J.;Ding, Y.H.;Zhang, S.W.;Sun, C.C.
Title:   Theoretical study on the methyl radical with chlorinated methyl radicals CH3-nCln (n=1, 2, 3) and CCl2
Journal:   J. Comput. Chem.
Volume:   28
Page(s):   865 - 876
Year:   2007
Reference type:   Journal article
Squib:   2007WAN/DIN865-876

Reaction:   ·CH3 + ·CCl3CH2=CCl2 + HCl
Reaction order:   2
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 the Gaussian-3//B3LYP potential energy surface survey combined with the master equation. G3B3//B3LYP/6-31G(d) energies CH3 + CCl3 -> H2CCCl2 + HCl Ea = 56.2kcal/mol DrH = -72.5kcal/mol values derived from an energy coordinate diagram.

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