| Abstract: | Models of tight isolated folds between adjacent chains of poly(p‐phenylene sulfide) have been found for folds in the (020), (200) and (110) planes and optimized by molecular mechanics. Minimizations of the conformational energy of the folded chains have given low energy values, mainly for the (110) fold planes. Minimizations of the packing energy of the folded chains in the crystal for each of the three fold planes have given a low energy value only for the folds in the (110) planes. The energy required to fold the chains evaluated by our calculations has been compared with the work of fold derived by experimental measurements and reported in the literature. A possible model of the crystal growth direction as bilayers along b is also suggested. |
