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Author(s):   Jia, X.J.; Liu, Y.J.; Sun, J.Y.; Sun, H.; Wang, F.; Su, Z.M.; Pan, X.M.; Wang, R.S.
Title:   Computational Studies on the Mechanism and Kinetics of Cl Reaction with C2H5I
Journal:   J. Comput. Chem.
Volume:   31
Page(s):   2263 - 2272
Year:   2010
Reference type:   Journal article
Squib:   2010JIA/LIU2263-2272

Reaction:   C2H5I + ·ClC2H5Cl + I
Reaction order:   2
Rate expression:   no rate data available
Category:  Theory
Data type:   Ab initio
Comments:   Reaction potential energy surface was studied using quantum chemistry and product channels were analyzed. No rate constant values were calculated for this channel. Abstraction at the alpha position is the dominant channel. Displacement of iodine is negligible due to a high energy barrier.

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