International Journal of Materials Science and Applications

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

Received: 24 July 2014    Accepted: 30 July 2014    Published: 10 August 2014
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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.

DOI 10.11648/j.ijmsa.20140304.11
Published in International Journal of Materials Science and Applications (Volume 3, Issue 4, July 2014)
Page(s) 121-128
Creative Commons

This is an Open Access article, distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution and reproduction in any medium or format, provided the original work is properly cited.

Copyright

Copyright © The Author(s), 2024. Published by Science Publishing Group

Keywords

Glucosamine, Glucosamine Oligomers, Chitosan, DFT, Hydrogen Bond

References
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Author Information
  • Dept. of Materials Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

  • Dept. of Materials Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

  • Dept. of Materials Science and Engineering, The Nelson Mandela African Institution of Science and Technology, Arusha, Tanzania

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    Isaac Onoka, Alexander Pogrebnoi, Tatiana Pogrebnaya. (2014). Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method. International Journal of Materials Science and Applications, 3(4), 121-128. https://doi.org/10.11648/j.ijmsa.20140304.11

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    ACS Style

    Isaac Onoka; Alexander Pogrebnoi; Tatiana Pogrebnaya. Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method. Int. J. Mater. Sci. Appl. 2014, 3(4), 121-128. doi: 10.11648/j.ijmsa.20140304.11

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    AMA Style

    Isaac Onoka, Alexander Pogrebnoi, Tatiana Pogrebnaya. Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method. Int J Mater Sci Appl. 2014;3(4):121-128. doi: 10.11648/j.ijmsa.20140304.11

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  • @article{10.11648/j.ijmsa.20140304.11,
      author = {Isaac Onoka and Alexander Pogrebnoi and Tatiana Pogrebnaya},
      title = {Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method},
      journal = {International Journal of Materials Science and Applications},
      volume = {3},
      number = {4},
      pages = {121-128},
      doi = {10.11648/j.ijmsa.20140304.11},
      url = {https://doi.org/10.11648/j.ijmsa.20140304.11},
      eprint = {https://download.sciencepg.com/pdf/10.11648.j.ijmsa.20140304.11},
      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.},
     year = {2014}
    }
    

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  • TY  - JOUR
    T1  - Geometrical Structure, Vibrational Spectra and Thermodynamic Properties of Chitosan Constituents by DFT Method
    AU  - Isaac Onoka
    AU  - Alexander Pogrebnoi
    AU  - Tatiana Pogrebnaya
    Y1  - 2014/08/10
    PY  - 2014
    N1  - https://doi.org/10.11648/j.ijmsa.20140304.11
    DO  - 10.11648/j.ijmsa.20140304.11
    T2  - International Journal of Materials Science and Applications
    JF  - International Journal of Materials Science and Applications
    JO  - International Journal of Materials Science and Applications
    SP  - 121
    EP  - 128
    PB  - Science Publishing Group
    SN  - 2327-2643
    UR  - https://doi.org/10.11648/j.ijmsa.20140304.11
    AB  - 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.
    VL  - 3
    IS  - 4
    ER  - 

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