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Abstract. In recent years, the use of chitosan (CS) nanoparticles as nanocarriers has received much attention due to their bio-degradability, biocompatibility and non-toxicity. CS nanopar- ticles containing drugs, flavors, enzymes, and antimicrobial agents can maintain their activity. Such nanoparticles can stimulate the stabilization of ascorbic acid (AA) and improve con- trolled release. This study investigates the interaction of CS monomer with AA and sodium tripolyphosphate (TPP) via density functional theory (DFT) by during the formation of chi- tosan ascorbate (CA) nanostructure (CAN). On the basis of existing results, the CS monomer formed of complexes occurs due to the donor-acceptor interaction, which is energetically fa- vorable in all considered interactions according to the calculations. At close range, proton transfer has been identified, with interaction energies: CS-AА (-6.82 kcal/mol), CS-TPP (- 4.56 kcal/mol)in aqueous phase.Which indicates that in the process of formation of CAN, in most cases, the formation of a donor-acceptor bond occurs between the amino groups of CS with the enol group of AA and the relative coordination of CS with TPP. The introduction of the aqueous phase led to a drop in the interaction energy. On the basis of our results for the linking types (interaction energies), we propose a simple mechanism for their impact on the CAN formation process.
Key words. chitosan, ascorbic acid, sodium tripolyphosphate, chitosan ascor- bate, nanoparticles, modeling.
DOI: http://uzpolymerjournal.com/articles/article.php?id=220101
Citation: Nurgaliev I.N., Rashidova S.Sh., QUANTUM-CHEMICAL MODEL OF CHITOSAN ASCORBATE NANOPARTICLES STRUCTURE. Uzbekistan Journal of Polymers, Vol. 1(1) 2022: pp.5-14. DOI: http://uzpolymerjournal.com/articles/article.php?id=220101
