| dc.contributor.author | Emmanuel, Marwa | |
| dc.contributor.author | Pogrebnaya, Tatiana P. | |
| dc.contributor.author | Pogrebnaya, Alexander M. | |
| dc.date.accessioned | 2020-03-11T08:01:55Z | |
| dc.date.available | 2020-03-11T08:01:55Z | |
| dc.date.issued | 2015-09-03 | |
| dc.identifier.issn | 2327-2643 | |
| dc.identifier.uri | 10.11648/j.ijmsa.20150405.15 | |
| dc.identifier.uri | http://dspace.nm-aist.ac.tz/handle/123456789/625 | |
| dc.description | This research article published by Science Publishing Group, 2015 | en_US |
| dc.description.abstract | Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present
study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular
adducts with Na+
cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been
determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to
compute energies of reactions between Na+
ion and A and B molecules. The exothermicity and spontaneous character of the
adducts formation reactions have been confirmed. | en_US |
| dc.language.iso | en | en_US |
| dc.publisher | Science Publishing Group | en_US |
| dc.subject | Vibrational Spectrum | en_US |
| dc.subject | Geometrical Structure | en_US |
| dc.title | Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study | en_US |
| dc.type | Article | en_US |
