Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study
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Date
2015-09-03
Authors
Emmanuel, Marwa
Pogrebnaya, Tatiana P.
Pogrebnaya, Alexander M.
Journal Title
Journal ISSN
Volume Title
Publisher
Science Publishing Group
Abstract
Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present
study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular
adducts with Na+
cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been
determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to
compute energies of reactions between Na+
ion and A and B molecules. The exothermicity and spontaneous character of the
adducts formation reactions have been confirmed.
Sustainable Development Goals
SDG 3: Good Health and Well-being, SDG 9: Industry, Innovation, and Infrastructure, SDG 12: Responsible Consumption and Production.
Keywords
Vibrational Spectrum, Geometrical Structure