Quantum-chemical calculation of the structure of the rigid-chain polymers poly-(4,4′-Diphenylene) pyromellitimide and poly-(4,4′-terephthaloyl-dianilide) pyromellitimide

Abstract

A scheme for the systematic calculation of long-range interactions and of the optimal parametrization in quantum-chemical approximations is proposed with the analysis of the packing of the chains of poly-(4,4′-diphenylene) pyromellitimide in the crystal cell as an example. The procedure developed is used for the calculation involving poly-(4,4′-terephthaloydianilide) pyromellitimide. In this case, the calculation does not show that either the layer or the mixed packing has advantages. This gives grounds for considering that, with axial orientation being observed in the polymer, the azimuthal order in the layer is considerably disrupted.