Quantum Chemical Modeling of Intermolecular Aromatic Interaction between Amino Acids and Sorbents

Results are considered from quantum chemical modeling of intermolecular interaction between hydrophobic amino acids (phenylalanine and tryptophan) and the aromatic element of a sorbent matrix to which the main contribution is made by π–π interaction. It is established that parallel and T-shaped arrangement of aromatic structures of the amino acids and sorbent relative to one another are obtained for both amino acids. A T-variant arrangement is also obtained for tryptophan, with the heteroatom of the amino acid radical oriented toward the ring of the sorbent matrix. Results are examined from quantum-chemical modeling the formation of the second layer of sorption in the sorbent due to π–π interaction, and the energy and geometric characteristics of the specified systems are analyzed.