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Author(s):   Ji, Y.; Zhao, J.; Terazono, H.; Misawa, K.; Levitt, N.P.; Li, Y.; Lin, Y.; Peng, J.; Wang, Y.; Duan, L.; Pan, B.; Zhang, F.; Feng, X.; An, T.; Marrero-Ortiz, W.; Secrest, J.; Zhang, A.L.; Shibuya, K.; Molina, M.J.; Zhang, R.
Title:   Reassessing the atmospheric oxidation mechanism of toluene
Journal:   Proc. Natl. Acad. Sci.
Volume:   114
Page(s):   8169 - 8174
Year:   2017
Reference type:   Journal article
Squib:   2017JI/ZHA8169-8174

Reaction:   Toluene + ·OH → 1-methyl-2-hydroxy-3,5-cyclohexadienyl
Reaction order:   2
Temperature:   298 K
Rate expression:   2.7x10-12 [cm3/molecule s]
Category:  Theory
Data type:   Transition state theory
Comments:   Reaction potential energy surface was studied using quantum chemistry and rate constants were calculated using transition state theory with tunneling correction. Activation energy of 1.2 kcal/mol is also given.

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