Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study

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dc.contributor.author Emmanuel, Marwa
dc.contributor.author Pogrebnaya, Tatiana P.
dc.contributor.author Pogrebnaya, Alexander M.
dc.date.accessioned 2020-03-11T08:01:55Z
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

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