The possibility of intra-molecular nematic order via chain folding in perylene-containing polyimides: a molecular dynamics study

Perylene containing main-chain polyimides are candidate materials for the photogenerator layer of electrophotographic devices. These polymers are semi-crystalline as synthesized. Annealing improves the crystallinity while causing subtle changes in the X-ray diffraction pattern and a red-shift in the UV–vis absorption spectrum. Molecular dynamics simulations of linear chains of …Pe–C12–Pe… led to chain folded collapsed structures. It is known …