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Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method

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Figure

Figure 1. Schematic chemical structure of a deacetylated chitosan polymer.
Figure 2. Equilibrium geometrical structure of the glucosamine molecules: monomer A (a) A, dimer (b), and trimer (c)
Table 1. Geometrical parameters of the glucosamine monomer molecule A.
Table 3. Geometrical parameters of the glucosamine trimer molecule AAA.
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