Abstract
The three-dimensional (3-D) ordered structure of semiflexible pyromellitic dianhydride oxydianiline (PMDA-ODA) is calculated using the CHARMM molecular modeling program. Polymorphism in the ordered chain conformational is calculated with chain periodicities n= 2,3, and 4, where n is the number of monomers within the period. A planar zigzag chain cross-section is observed in the n= 2 and 4 structures while a triangular cross-section is observed in the n= 3 structure. The optimum ordered chains are packed to form a 3-D crystal by consitering relative chain translations parallel and perpendicular to the chain axis by adjusting the number of basis chains, m in the unit cell
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