Conformational and packing energy of the crystalline α modification of syndiotactic polystyrene

Abstract

Conformational and packing energy calculations have been performed on the α modification of syndiotactic polystyrene. The conformational energy has been optimized as a function of the internal parameters of the chain. The packing energy has been calculated considering at first the best packing of chains in triplets and then the best packing of triplets in the space groups R 3 and P 3 . The comparison of the results of the energy calculations with the X-ray experimental data corroborates a rhombohedral mode of packing of the triplets, corresponding to the space group R 3 .