Abstract
The mechanism and kinetics of the ammonolysis of 1,2-dichloroethane in the liquid phase have been investigated using a combination of experimental and theoretical methods. The experiments was carried out in tubular reactors. The reaction as carried out at 6 MPa and 160°C, with 5 min of residence time, 60%wt of ammonia concentration and a reactant molar ratio n(ammonia): n(1,2-dichloroethane) = 30: 1 gave the optimum result. The parameters of the reaction kinetics were obtained using linear regression, and the reaction rate constant at a low conversion of 1,2-dichloroethane is 1.12s −1 (160°C, 6 MPa) according to the calculated kinetics equation. Theoretical calculation was performed using density functional theory and the reaction profile so calculated gave the dominant pathway. The results of calculation also indicated a reaction order of approximately 1 at low conversions of 1,2-dichloroethane with a related rate constant of 0.51s −1 (160°C, 6 MPa), which agreed with the experimental results.