Experimental and theoretical study of the reactions of O(3P) with 3-chloropropene and 2-chloropropene between 298 and 359 K

Abstract

The temperature dependences of the rate coefficients of the gas-phase reactions of O(3P) atoms with CH2{double bond, long}CHCH2Cl and CH2{double bond, long}CClCH3 were studied in the range 298-359 K, using the discharge flow-chemiluminescence technique. The Arrhenius expressions obtained (in units of cm3 molecule-1 s-1) were: k1 = (1.96 ± 0.33) × 10-10exp[(-1476 ± 56)/T] and k2 = (9.11 ± 0.17) × 10-11exp[(-1007 ± 61)/T] with Ea in J mol-1. Theoretical calculations at different levels of theory were carried out. Both, theoretical and experimental results, support the conclusion that addition of O(3P) to the less substituted carbon atom of the double bond of the studied chloropropenes, is the main pathway of the reactions.