THEORETICAL INVESTIGATIONS OF THE STABILITY OF DEGRADATION PRODUCTS OF POLYSTYRENE AND POLY(4-VINYLPYRIDINE)

The products of thermal degradation of polystyrene and poly(4-vinylpyridine) have been rationalized using ASED-MO theory. The calculations explain the formation of styrene dimer and the absence of 4-vinylpyridine dimer during the thermal degradation, which may be due to the high reactivity of 4-vinylpyridine dimer. According to frontier molecular orbital (FMO) treatment, the reactivity of the molecule is controlled by the energy separation between HOMO and LUMO. It was found that 4-vinylpyridine dimer is more reactive than styrene dimer due to its smaller energy separation.