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Author(s):   Zhang, J.X.;Li, Z.S.;Liu, J.Y.;Sun, C.C.
Title:   Theoretical mechanistic study on the radical-molecule reaction of CHCl2/CCl3 with NO2
Journal:   J. Comput. Chem.
Volume:   27
Page(s):   661 - 671
Year:   2006
Reference type:   Journal article
Squib:   2006ZHA/LI661-671

Reaction:   CHCl2 + NO2COCl2 + HNO
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Pressure dependence:   Rate constant is pressure independent
Comments:   No reaction rate given. Ab initio study, using G3//B3LYP/6-311G(d,p) energies. CHCl2 + NO2 -> CCl2O + HNO Ea = 59.9kcal/mol DrH = -57.1kcal/mol

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