Title of article :
Experimental and theoretical studies of the reactions of chlorine atoms with 1,2-dichloroethane and 1,2-dichloroethane-d4 in the gas phase. The kinetics of hydrogen atom abstraction from the –CH2Cl group in chloroethane and 1,2-dichloroethane
Author/Authors :
Andrea Sarzynski، نويسنده , , Dariusz S. and Fojcik، نويسنده , , ?ukasz and Gola، نويسنده , , Agnieszka A. and Berkowski، نويسنده , , Ryszard and Jodkowski، نويسنده , , Jerzy T. and Latajka، نويسنده , , Zdzis?aw، نويسنده ,
Abstract :
The rate constant for H-abstraction (kH) from CH2ClCH2Cl and D-abstraction (kD) from CD2ClCD2Cl by chlorine atoms is described by the expressions: kH = (1.99 ± 0.12) × 10−11 exp(−777 ± 23/T) cm3 molecule−1 s−1 and kD = (1.73 ± 0.12) × 10−11 exp(−1148 ± 16/T) cm3 molecule−1 s−1. The experiment revealed significant differences in the values of the rate constants for the abstraction of H-atom from the –CH2Cl group in chloroethane and 1,2-dichloroethane. The explanation of these differences was the subject of theoretical studies. The calculated potential energy barriers for the abstraction reaction confirmed the experimental results.
