Abstract
The authors make a semi-empirical quantum-chemical calculation of the intermolecular interaction of the fragments of poly-(4,4′-diphenylene) pyromellitimide in the experimentally observed layered and hypothetical mixed crystalline lattices. It is shown that the observed layered packing is energetically more advantageous mainly because of the special features of the electrostatic interactions between the fragments. In the layered lattice the strongest interactions are those between the dianhydride residues. Calculation did not establish a clear role of donor-acceptor interactions between the dianhydride and diamine residues.
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