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

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dc.creatorEmmanuel, Marwa
dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnaya, Alexander M.
dc.date2020-03-11T09:09:56Z
dc.date2020-03-11T09:09:56Z
dc.date2015-10-30
dc.date.accessioned2022-10-25T09:24:35Z
dc.date.available2022-10-25T09:24:35Z
dc.descriptionThis research article published by Open Access Library Journal, 2015
dc.descriptionThe 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.
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dc.identifierhttp://dx.doi.org/10.4236/oalib.1101978
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/628
dc.identifier.urihttp://hdl.handle.net/123456789/95588
dc.languageen
dc.publisherOpen Access Library Journal
dc.subjectAcetylglucosamine
dc.subjectEnthalpies of Reactions
dc.subjectThermodynamic Functions
dc.titleTheoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions
dc.typeArticle

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