Interaction of chitosan and chitin with Ni, Cu and Zn ions: a computational study

Jose R. B. Gomes, Miguel Jorge, Paula Gomes

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

The interaction of chitosan and chitin with monovalent and divalent late transition metal ions was studied by means of density functional theory. The calculations were performed at the B3LYP/6-31+G** level of theory using glucosamine and N-acetylglucosamine monomers as models of chitosan and chitin, respectively, in the absence and in the presence of a few water molecules. The calculations suggest that N-acetylglucosamine is more acidic than glucosamine and that the most stable metal complexes with each of these two molecules have similar
stabilities. In the case of the interaction of these two molecules with monovalent cations, the most stable complexes are those with Ni(I). In the case of the divalent cations, complexes with Cu(II) are more favorable, which is in good agreement with the available experimental data.
LanguageEnglish
Pages121-129
Number of pages9
JournalJournal of Chemical Thermodynamics
Volume73
DOIs
Publication statusPublished - 2014

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chitin
Chitin
Chitosan
Glucosamine
Acetylglucosamine
Ions
Molecules
Positive ions
cations
molecules
Monovalent Cations
ions
Coordination Complexes
Divalent Cations
interactions
Metal complexes
Transition metals
Density functional theory
Metal ions
metal ions

Keywords

  • thermochemistry
  • enthalpy of interation
  • bond dissociation enthalpy
  • gas-phase acidity
  • metal complex

Cite this

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abstract = "The interaction of chitosan and chitin with monovalent and divalent late transition metal ions was studied by means of density functional theory. The calculations were performed at the B3LYP/6-31+G** level of theory using glucosamine and N-acetylglucosamine monomers as models of chitosan and chitin, respectively, in the absence and in the presence of a few water molecules. The calculations suggest that N-acetylglucosamine is more acidic than glucosamine and that the most stable metal complexes with each of these two molecules have similarstabilities. In the case of the interaction of these two molecules with monovalent cations, the most stable complexes are those with Ni(I). In the case of the divalent cations, complexes with Cu(II) are more favorable, which is in good agreement with the available experimental data.",
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Interaction of chitosan and chitin with Ni, Cu and Zn ions : a computational study. / Gomes, Jose R. B.; Jorge, Miguel; Gomes, Paula.

In: Journal of Chemical Thermodynamics, Vol. 73, 2014, p. 121-129.

Research output: Contribution to journalArticle

TY - JOUR

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T2 - Journal of Chemical Thermodynamics

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AU - Jorge, Miguel

AU - Gomes, Paula

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AB - The interaction of chitosan and chitin with monovalent and divalent late transition metal ions was studied by means of density functional theory. The calculations were performed at the B3LYP/6-31+G** level of theory using glucosamine and N-acetylglucosamine monomers as models of chitosan and chitin, respectively, in the absence and in the presence of a few water molecules. The calculations suggest that N-acetylglucosamine is more acidic than glucosamine and that the most stable metal complexes with each of these two molecules have similarstabilities. In the case of the interaction of these two molecules with monovalent cations, the most stable complexes are those with Ni(I). In the case of the divalent cations, complexes with Cu(II) are more favorable, which is in good agreement with the available experimental data.

KW - thermochemistry

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KW - gas-phase acidity

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