Abstract
The present density functional theory (DFT) study delves into the interaction of chitosan (CS) and a few chitosan derivatives (CSDs) with amino acids (AAs) to form CS/CSD-AA complexes. Interaction energy, reactivity descriptors and various thermo-chemical parameters are utilized to illustrate the stability of the complexes. Results suggest comprehensive stability of CS/CSD-AA complexes excluding those formed with lysine in gas phase and of all the complexes in aqueous phase. Increase in polarity of the solvent lowers the reactivity of the complexes (evaluated by reactivity descriptors). Thermochemical analysis suggests the presence of strong thermodynamic driving force in CS/CSD-AA complexation with a few exceptions.
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