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Chemical Sciences Division
Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J.|
DFT study on the abstraction and addition of Cl atom with toluene
Comput. Theor. Chem.
44 - 50
Toluene + ·Cl → Products
6.49x10-11 [cm3/molecule s]
Transition state theory
Rate constant is pressure independent
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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