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.
