Thermal decomposition of 1-chloropropane behind the reflected shock waves in the temperature range of 1015-1220 K: Single pulse shock tube and computational studies

摘要

The thermal decomposition of 1-chloropropane in argon was studied behind reflected shock waves in a single pulse shock tube over the temperature range of 1015-1220 K. The reaction mainly goes through unimolecular elimination of HCl. The major products observed in the decomposition are propylene and ethylene, while the minor products identified are methane and propane. The rate constant for HCl elimination in the studied temperature range is estimated to be k(1015-1220 K) = 1.63 ?— 1013exp(-(60.1 ?± 1.0) kcal mol-1/RT) s-1. The DFT calculations were carried out to identify the transition state(s) for the major reaction channel; and rate coefficient for this reaction is obtained to be k(800-1500 K) = 5.01 ?— 1014exp(-(58.8) kcal mol-1/RT) s-1. The results are compared with the experimental findings.