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Author(s):   Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J.
Title:   DFT study on the abstraction and addition of Cl atom with toluene
Journal:   Comput. Theor. Chem.
Volume:   996
Page(s):   44 - 50
Year:   2012
Book Title:   ''
Editor:   ''
Publisher:   ''
Publisher address:   ''
Comments:   ''
Reference type:   Journal article
Squib:   2012HUA/WAN44-50

Reaction:   Toluene + ·Cl → Products
Reaction order:   2
Temperature:   298 K
Rate expression:   6.49x10-11 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Pressure dependence:   Rate constant is pressure independent
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants of individual channels were calculated using transition state theory. Rate constants were calculated for a wide range of temperatures; however, no Arrhenius expressions are given for the k(T) dependences. Instead, rate constants for individual temperatures are presented in a tabular format. The quoted value is the room temperature of the overall reaction, where abstraction of H from the methyl group dominates.

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