The two main steps of the radical addition of HX (X=C1, Br and I) to ethylene and propene were studied using the semi-empirical MNDO method. In the case of ethylene, a study of the competing polymerization process was also carried out. The results obtained allow interpretation of why hydrogen bromide is the only hydrogen halide which adds to olefins via a radical mechanism. The ability of the new MNDO parameters to describe the properties and chemical behaviour of halogen containing molecules is also discussed. © 1990.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1990|