Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions
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Date
2015-10-30
Authors
Emmanuel, Marwa
Pogrebnaya, Tatiana P.
Pogrebnaya, Alexander M.
Journal Title
Journal ISSN
Volume Title
Publisher
Open Access Library Journal
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.
Sustainable Development Goals
SDG 3: Good Health and Well-being, SDG 9: Industry, Innovation, and Infrastructure, SDG 4: Quality Education.
Keywords
Acetylglucosamine, Enthalpies of Reactions, Thermodynamic Functions