QUANTUM CHEMICAL MODELING INTERMOLECULAR INTERACTIONS OF AROMATIC AMINO ACIDS AND SORBENTS

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Abstract

The results of quantum-chemical modeling of intermolecular interactions between hydrophobic amino acids (phenylalanine and tryptophan) and the aromatic element of the sorbent matrix, the main contribution to which is made by π-π interactions, are considered. It was found that for both amino acids parallel and T-shaped arrangement of aromatic structures of the amino acid and sorbent relative to each other is realized. For tryptophan, in addition, the T-variant arrangement with orientation of the heteroatom of the amino acid radical to the ring of the sorbent matrix is realized. The results of quantum-chemical modeling of the formation of the second sorption layer in the sorbent due to π-π interactions are considered. The energy and geometrical characteristics in the above systems have been analyzed.

About the authors

E. R Ovsyannikova

Voronezh State University

Email: kashirtseva_e@mail.ru
Voronezh, Russia

O. N Khokhlova

Voronezh State University

Voronezh, Russia

V. Yu Khokhlov

Voronezh State University

Voronezh, Russia

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