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

Isaac Onoka; Alexander Pogrebnoi; Tatiana Pogrebnaya

doi:doi:10.11648/j.ijmsa.20140304.11

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

Isaac Onoka, Alexander Pogrebnoi, Tatiana Pogrebnaya

Published in International Journal of Materials Science and Applications (Volume 3, Issue 4)

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.

Published in	International Journal of Materials Science and Applications (Volume 3, Issue 4)
DOI	10.11648/j.ijmsa.20140304.11
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), 2014. Published by Science Publishing Group

Keywords

Glucosamine, Glucosamine Oligomers, Chitosan, DFT, Hydrogen Bond

References

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APA Style

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://article.sciencepublishinggroup.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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Author Information

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

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Plain Text BibTeX RIS

APA Style

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

Copy | Download

@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://article.sciencepublishinggroup.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}
}

Copy | Download

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  -

Copy | Download