Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study

Marwa Emmanuel; Alexander Pogrebnoi; Tatiana Pogrebnaya

doi:doi:10.11648/j.ijmsa.20150405.15

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Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study

Marwa Emmanuel, Alexander Pogrebnoi, Tatiana Pogrebnaya

Published in International Journal of Materials Science and Applications (Volume 4, Issue 5)

Received: 8 August 2015 Accepted: 19 August 2015 Published: 3 September 2015

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Abstract

Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular adducts with Na⁺ cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to compute energies of reactions between Na+ ion and A and B molecules. The exothermicity and spontaneous character of the adducts formation reactions have been confirmed.

Published in	International Journal of Materials Science and Applications (Volume 4, Issue 5)
DOI	10.11648/j.ijmsa.20150405.15
Page(s)	303-313
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), 2015. Published by Science Publishing Group

Keywords

B3LYP, Glucosamine, Acetylglucosamine, Adduct, Geometrical Structure, Vibrational Spectrum, Energy and Enthalpy of Reaction

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APA Style

Marwa Emmanuel, Alexander Pogrebnoi, Tatiana Pogrebnaya. (2015). Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study. International Journal of Materials Science and Applications, 4(5), 303-313. https://doi.org/10.11648/j.ijmsa.20150405.15

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ACS Style

Marwa Emmanuel; Alexander Pogrebnoi; Tatiana Pogrebnaya. Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study. Int. J. Mater. Sci. Appl. 2015, 4(5), 303-313. doi: 10.11648/j.ijmsa.20150405.15

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AMA Style

Marwa Emmanuel, Alexander Pogrebnoi, Tatiana Pogrebnaya. Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study. Int J Mater Sci Appl. 2015;4(5):303-313. doi: 10.11648/j.ijmsa.20150405.15

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@article{10.11648/j.ijmsa.20150405.15,
  author = {Marwa Emmanuel and Alexander Pogrebnoi and Tatiana Pogrebnaya},
  title = {Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study},
  journal = {International Journal of Materials Science and Applications},
  volume = {4},
  number = {5},
  pages = {303-313},
  doi = {10.11648/j.ijmsa.20150405.15},
  url = {https://doi.org/10.11648/j.ijmsa.20150405.15},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20150405.15},
  abstract = {Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular adducts with Na+ cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to compute energies of reactions between Na+ ion and A and B molecules. The exothermicity and spontaneous character of the adducts formation reactions have been confirmed.},
 year = {2015}
}

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TY  - JOUR
T1  - Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study
AU  - Marwa Emmanuel
AU  - Alexander Pogrebnoi
AU  - Tatiana Pogrebnaya
Y1  - 2015/09/03
PY  - 2015
N1  - https://doi.org/10.11648/j.ijmsa.20150405.15
DO  - 10.11648/j.ijmsa.20150405.15
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  - 303
EP  - 313
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20150405.15
AB  - Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular adducts with Na+ cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to compute energies of reactions between Na+ ion and A and B molecules. The exothermicity and spontaneous character of the adducts formation reactions have been confirmed.
VL  - 4
IS  - 5
ER  -

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Author Information

Marwa Emmanuel

The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, Tanzania
Alexander Pogrebnoi

The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, Tanzania
Tatiana Pogrebnaya

The Nelson Mandela African Institution of Science and Technology (NM-AIST), Arusha, Tanzania

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APA Style

Marwa Emmanuel, Alexander Pogrebnoi, Tatiana Pogrebnaya. (2015). Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study. International Journal of Materials Science and Applications, 4(5), 303-313. https://doi.org/10.11648/j.ijmsa.20150405.15

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ACS Style

Marwa Emmanuel; Alexander Pogrebnoi; Tatiana Pogrebnaya. Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study. Int. J. Mater. Sci. Appl. 2015, 4(5), 303-313. doi: 10.11648/j.ijmsa.20150405.15

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AMA Style

Marwa Emmanuel, Alexander Pogrebnoi, Tatiana Pogrebnaya. Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study. Int J Mater Sci Appl. 2015;4(5):303-313. doi: 10.11648/j.ijmsa.20150405.15

Copy | Download

@article{10.11648/j.ijmsa.20150405.15,
  author = {Marwa Emmanuel and Alexander Pogrebnoi and Tatiana Pogrebnaya},
  title = {Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study},
  journal = {International Journal of Materials Science and Applications},
  volume = {4},
  number = {5},
  pages = {303-313},
  doi = {10.11648/j.ijmsa.20150405.15},
  url = {https://doi.org/10.11648/j.ijmsa.20150405.15},
  eprint = {https://article.sciencepublishinggroup.com/pdf/10.11648.j.ijmsa.20150405.15},
  abstract = {Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular adducts with Na+ cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to compute energies of reactions between Na+ ion and A and B molecules. The exothermicity and spontaneous character of the adducts formation reactions have been confirmed.},
 year = {2015}
}

Copy | Download

TY  - JOUR
T1  - Interactions Between Sodium Ion and Constituents of Chitosan: DFT Study
AU  - Marwa Emmanuel
AU  - Alexander Pogrebnoi
AU  - Tatiana Pogrebnaya
Y1  - 2015/09/03
PY  - 2015
N1  - https://doi.org/10.11648/j.ijmsa.20150405.15
DO  - 10.11648/j.ijmsa.20150405.15
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  - 303
EP  - 313
PB  - Science Publishing Group
SN  - 2327-2643
UR  - https://doi.org/10.11648/j.ijmsa.20150405.15
AB  - Glucosamine and acetylglucosamine are the constituents of chitosan and chitin natural biopolymers. In the present study, the structure and properties of the D-glucosamine monomer (A), N-acetylglucosamine monomer (B), and ion-molecular adducts with Na+ cation have been explored. The equilibrium geometrical structure, vibrational spectra of the species have been determined, using the DFT/B3LYP method with the 6-31G(d) basis set. Larger basis sets up to 6-311++G(d,p) were utilized to compute energies of reactions between Na+ ion and A and B molecules. The exothermicity and spontaneous character of the adducts formation reactions have been confirmed.
VL  - 4
IS  - 5
ER  -

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