| dc.creator |
Emmanuel, Marwa |
|
| dc.creator |
Pogrebnaya, Tatiana P. |
|
| dc.creator |
Pogrebnaya, Alexander M. |
|
| dc.date |
2020-03-11T08:01:55Z |
|
| dc.date |
2020-03-11T08:01:55Z |
|
| dc.date |
2015-09-03 |
|
| dc.date.accessioned |
2022-10-25T09:24:39Z |
|
| dc.date.available |
2022-10-25T09:24:39Z |
|
| dc.identifier |
2327-2643 |
|
| dc.identifier |
10.11648/j.ijmsa.20150405.15 |
|
| dc.identifier |
http://dspace.nm-aist.ac.tz/handle/123456789/625 |
|
| dc.identifier.uri |
http://hdl.handle.net/123456789/95648 |
|
| dc.description |
This research article published by Science Publishing Group, 2015 |
|
| dc.description |
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. |
|
| dc.format |
application/pdf |
|
| dc.language |
en |
|
| dc.publisher |
Science Publishing Group |
|
| dc.subject |
Vibrational Spectrum |
|
| dc.subject |
Geometrical Structure |
|
| dc.title |
Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study |
|
| dc.type |
Article |
|