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Author(s):   Begum, S.S.; Deka, R.C.; Gour, N.K.
Title:   Theoretical prediction of the mechanistic pathways and kinetics of methylcyclohexane initiated by OH radicals
Journal:   Mol. Phys.
Volume:   116
Page(s):   1589 - 1597
Year:   2018
Reference type:   Journal article
Squib:   2018BEG/DEK1589-1597

Reaction:   Methylcyclohexane + ·OH → Cyclohexylmethyl + H2O
Reaction order:   2
Temperature:   298 K
Rate expression:   6.6x10-14 [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 constant was calculated using transition state theory with tunneling correction.

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