Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study

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dc.creatorEmmanuel, Marwa
dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnaya, Alexander M.
dc.date2020-03-11T08:01:55Z
dc.date2020-03-11T08:01:55Z
dc.date2015-09-03
dc.date.accessioned2022-10-25T09:24:39Z
dc.date.available2022-10-25T09:24:39Z
dc.descriptionThis research article published by Science Publishing Group, 2015
dc.descriptionGlucosamine 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.formatapplication/pdf
dc.identifier2327-2643
dc.identifier10.11648/j.ijmsa.20150405.15
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/625
dc.identifier.urihttp://hdl.handle.net/123456789/95648
dc.languageen
dc.publisherScience Publishing Group
dc.subjectVibrational Spectrum
dc.subjectGeometrical Structure
dc.titleInteractions Between Sodium Ion and Constituents of Chitosan: DFT Study
dc.typeArticle

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