Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
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Date
2014-08-10
Journal Title
Journal ISSN
Volume Title
Publisher
Science Publishing Group
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.
Sustainable Development Goals
SDG 3 : Good Health and Well-being, SDG 9 : Industry, Innovation and Infrastructure, SDG 12 : Responsible Consumption and Production
Keywords
Glucosamine, Glucosamine Oligomers, Hydrogen Bond