Models of Adjacent Re‐Entry Folds in the β Form of Syndiotactic Polystyrene. Conformational and Packing Analysis by Molecular Mechanics

The adjacent re‐entry folds of chains of syndiotactic polystyrene crystallized in the β form have been investigated by molecular mechanics. Various models of fold of chains along bilayers have been found. The results are in agreement with the literature experimental data indicating that the fold surface is irregular. Both the conformational and the packing energy of folded chains have been minimized by various techniques using several set of potential functions. A theoretical prediction of the work of fold is given.