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Author(s):   Balan, R.C.; Rajakumar, B.
Title:   Cl-Atom-Initiated Atmospheric Degradation of Saturated Cyclic Hydrocarbons: Kinetic and Mechanistic Investigation
Journal:   J. Phys. Chem. A
Volume:   123
Page(s):   7361 - 7373
Year:   2019
Reference type:   Journal article
Squib:   2019BAL/RAJ7361-7373

Reaction:   Methylcyclohexane + ·Cl → Other Products + HCl
Reaction order:   2
Temperature:   200 - 400 K
Rate expression:   3.75x10-12 [cm3/molecule s] e11185 [J/mole]/RT
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 were calculated using transition state theory with tunneling correction. The quoted expression is for the overalal reaction. Branching fractions of individual abstraction channels are given graphically and in tabular format in the supporting material for tha article. Abstraction from the tertiary carbon is dominant.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
200 3.13E-9
225 1.48E-9
250 8.14E-10
275 4.99E-10
300 3.32E-10
325 2.35E-10
350 1.75E-10
375 1.35E-10
400 1.08E-10