Theoretical Study of the Interaction between Chitosan Constituents (Glucosamine and Acetylglucosamine Dimers) and Na+ Ions
| 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.description | SDG 3: Good Health and Well-being, SDG 9: Industry, Innovation, and Infrastructure, SDG 4: Quality Education. | 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.identifier.issn | http://dx.doi.org/10.4236/oalib.1101978 | |
| dc.identifier.uri | http://dspace.nm-aist.ac.tz/handle/123456789/628 | |
| 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 |