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Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions

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dc.contributor.author Emmanuel, Marwa
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnaya, Alexander M.
dc.date.accessioned 2020-03-11T09:09:56Z
dc.date.available 2020-03-11T09:09:56Z
dc.date.issued 2015-10-30
dc.identifier.issn http://dx.doi.org/10.4236/oalib.1101978
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/628
dc.description This research article published by Open Access Library Journal, 2015 en_US
dc.description.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. en_US
dc.language.iso en en_US
dc.publisher Open Access Library Journal en_US
dc.subject Acetylglucosamine en_US
dc.subject Enthalpies of Reactions en_US
dc.subject Thermodynamic Functions en_US
dc.title Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions en_US
dc.type Article en_US


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