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Author(s):   Singla, M.; Rasmussen, M.L.; Hashemi, H.; Wu, H.; Glarborg, P.; Pelucchi, M.; Faravelli, T.; Marshall, P.
Title:   Ab initio calculations and kinetic modeling of thermal conversion of methyl chloride: implications for gasification of biomass
Journal:   Phys. Chem. Chem. Phys.
Volume:   20
Page(s):   10741 - 10752
Year:   2018
Reference type:   Journal article
Squib:   2018SIN/RAS10741-10752

Reaction:   ·CH2Cl + O2HC(O)Cl + ·OH
Reaction order:   2
Temperature:   700 - 2500 K
Rate expression:   4.44x10-16 [cm3/molecule s] (T/298 K)2.72 e-39455 [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. The results indicate that with a partial pressure of 0.2 atm of molecular oxygen, the peroxy adduct is unstable above ca. 750 K and under these conditions the rate limiting step of the reaction to yield CHClO + OH is the 1,3 hydrogen migration.

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Rate constant values calculated from the Arrhenius expression:

T (K)k(T) [cm3/molecule s]
700 5.17E-18
800 1.74E-17
900 4.62E-17
1000 1.04E-16
1100 2.08E-16
1200 3.78E-16
1300 6.37E-16
1400 1.01E-15
1500 1.53E-15
1600 2.22E-15
1700 3.12E-15
1800 4.26E-15
1900 5.67E-15
2000 7.39E-15
2100 9.45E-15
2200 1.19E-14
2300 1.47E-14
2400 1.80E-14
2500 2.18E-14