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Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method

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dc.contributor.author Onoka, Isaac
dc.contributor.author Pogrebnoi, Alexander M.
dc.contributor.author Pogrebnaya, Tatiana P.
dc.date.accessioned 2020-03-11T09:35:39Z
dc.date.available 2020-03-11T09:35:39Z
dc.date.issued 2014-08-10
dc.identifier.issn 2327-2643
dc.identifier.uri 10.11648/j.ijmsa.20140304.11
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/630
dc.description This research article published by Science Publishi9ng Group, 2014 en_US
dc.description.abstract The interaction between glucosamine molecules has been studied theoretically. The geometrical structures of monomer (A), dimer (AA) and trimer (AAA) molecules of glucosamine were optimized and vibrational spectra were calculated by DFT/B3LYP method using GAMESS software (Firefly version 8.0.0). The theoretical vibrational spectra for the glucosamine dimer and trimer correspond well to the experimental IR spectrum of chitosan. The energies and enthalpies of association of A to form the dimer and trimer have been determined. The enthalpies of dimerization, A + A = AA + H2O, and trimerization, AA + A = AAA + H2O, are 48 and 45 kJ/mol, respectively. The thermodynamic functions of the monomer, dimer, and trimer molecules of glucosamine have been calculated. en_US
dc.language.iso en en_US
dc.publisher Science Publishing Group en_US
dc.subject Glucosamine en_US
dc.subject Glucosamine Oligomers en_US
dc.subject Hydrogen Bond en_US
dc.title Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method en_US
dc.type Article en_US


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