Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na﹢ Ions
Marwa EmmanuelDepartment of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, TanzaniaAlexander PogrebnoiDepartment of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, TanzaniaTatiana PogrebnayaDepartment of Materials, Energy Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania
2015en
ABI
Аннотация
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 OHO and NHO have been shown to play an important role in conformational behavior of a particular molecule.
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