Intermolecular Interactions in Complex Systems “Polyamide-Silica Gel”: The Quantum-Chemical Interpretation

The paper presents the results of quantum-chemical studies of polymer composite materials based on aromatic polyamide phenylon C1 filled with silica gel. The initial compounds recreating the structure features of monomer units of macromolecules are given. Theoretical models of complexes with hydrogen bonds describing the most probable interactions of the polymer matrix with the filler are proposed. The adequacy of the structures was confirmed by the results of IR spectroscopy. It is established that the chemical interaction of polymer molecules with the filler is carried out by forming strong hydrogen bonds with the participation of bridged amide groups interacting with some active hydroxyls on the surface of silica gel.