Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na^﹢ Ions

Marwa Emmanuel^*, Alexander Pogrebnoi, Tatiana Pogrebnaya

Department of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania.

DOI: 10.4236/oalib.1101978                

Abstract

The interaction of dimers of glucosamine and acetylglucosamine molecules with sodium ion has been studied using the DFT/B3LYP approach. The optimization of geometrical parameters and vibrational spectra calculations were done under 6-31G(d) basis set, and energies of the reactions were obtained using 6-311 G(d, p) basis set. The enthalpies of the association reactions of the dimers of glucosamine and acetylglucosamine with Na have been determined. The internal hydrogen bonds OH…O and NH…O have been shown to play an important role in conformational behavior of a particular molecule.

Keywords

Chitosan, Glucosamine, Acetylglucosamine, Adduct, Geometrical Parameter, Vibrational Spectra, Enthalpies of Reactions, Thermodynamic Functions

Conflicts of Interest

The authors declare no conflicts of interest.

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