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<sup>+</sup> 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.
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More From: International Journal of Materials Science and Applications
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