TITLE:
Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na﹢ Ions
AUTHORS:
Marwa Emmanuel, Alexander Pogrebnoi, Tatiana Pogrebnaya
KEYWORDS:
Chitosan, Glucosamine, Acetylglucosamine, Adduct, Geometrical Parameter, Vibrational Spectra, Enthalpies of Reactions, Thermodynamic Functions
JOURNAL NAME:
Open Access Library Journal,
Vol.2 No.10,
October
30,
2015
ABSTRACT:
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 OH…O and NH…O have been shown to play
an important role in conformational behavior of a particular molecule.