The Quantum-Chemical Aspects of Structuring for Some Aramide-Type Polymer Systems with Hetaryl Fragments

Using ab initio methods of quantum chemistry the structure of molecular complexes based on two molecules of benzanilide as well as benzo[de]benzo[4,5]imidazo[2,1-a]-isoquinolin-7-one with 2,2-diphenylpropane fragment for a rigid-chain polyheteroarylene system have been considered in details. Some intra- and intermolecular hydrogen bonding effects with electrostatic contributions in total stabilization energy have been evatuated at natural bond orbital and atoms-in-molecules theory. The models are fully adecvated from the point of structure and energy for systems, which have been considered, and play a decisive role for some affinity of individual components occur in new polimeric composites production.