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Experimental and Theoretical Study on the Kinetics and Mechanism of Thermal Decomposition of 1,2-Dichloroethane

S.H. Mousavipour*, V. Saheb, F. Pirhadi and M.R. Dehbozorgi^a

Department on Chemistry, College of Sciences, Shiraz University, Shiraz, Iran
^aDepartment of electrical Engineering, School of Engineering, Shiraz University, Shiraz, Iran

The kinetics and mechanism for the thermal decomposition of 1,2-dichloroethane (EDC) was studied in a flow system over the temperature range of 849-1064 K and pressure range of 10-300 Torr under homogeneous conditions in a tubular quartz reactor. Gas chromatography was used to measure the concentration of products. Four-center HCl elimination was found to be the most important channel in this system. Minor products such as methane, ethylene, acetylene, chloroethane, and chloroprene were identified. Ab initio calculations at the DFT, CASMP2, and QCISD(T) levels of theory were carried out to investigate the mechanism of this system and to calculate necessary parameters to compute the rate constants of different steps. Dependence of formation of vinyl chloride on the total pressure is measured, experimentally.

Keywords: Kinetics and mechanism, Thermal decomposition, 1,2-Dichloroethane, Experimental, Pressure effect, Ab initio calculations