Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
International Journal of Materials Science and Applications
Volume 3, Issue 4, July 2014, Pages: 121-128
Received: Jul. 24, 2014;
Accepted: Jul. 30, 2014;
Published: Aug. 10, 2014
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Isaac Onoka, Dept. of Materials Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania
Alexander Pogrebnoi, Dept. of Materials Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania
Tatiana Pogrebnaya, Dept. of Materials Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania
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.
Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method, International Journal of Materials Science and Applications.
Vol. 3, No. 4,
2014, pp. 121-128.
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