%0 Journal Article
%T Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na<sup>©€</sup> Ions
%A Marwa Emmanuel
%A Alexander Pogrebnoi
%A Tatiana Pogrebnaya
%J Open Access Library Journal
%V 2
%N 10
%P 1-14
%@ 2333-9721
%D 2015
%I Open Access Library
%R 10.4236/oalib.1101978
%X 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<sup> </sup> 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.
%K Chitosan
%K Glucosamine
%K Acetylglucosamine
%K Adduct
%K Geometrical Parameter
%K Vibrational Spectra
%K Enthalpies of Reactions
%K Thermodynamic Functions
%U http://www.oalib.com/paper/3150826