Interaction of chitosan and chitin with Ni, Cu and Zn ions: A computational study
authors Gomes, JRB; Jorge, M; Gomes, P
nationality International
journal JOURNAL OF CHEMICAL THERMODYNAMICS
author keywords Thermochemistry; Enthalpy of interaction; Bond dissociation enthalpy; Gas-phase acidity; Metal complex
keywords COPPER-II; DENSITY; COMPLEXATION; BINDING
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 favourable, which is in good agreement with the available experimental data. (C) 2013 Elsevier Ltd. All rights reserved.
publisher ACADEMIC PRESS LTD- ELSEVIER SCIENCE LTD
issn 0021-9614
year published 2014
volume 73
beginning page 121
ending page 129
digital object identifier (doi) 10.1016/j.jct.2013.11.016
web of science category Thermodynamics; Chemistry, Physical
subject category Thermodynamics; Chemistry
unique article identifier WOS:000335846900018
  ciceco authors
  impact metrics
journal analysis (jcr 2017):
journal impact factor 2.631
5 year journal impact factor 2.531
category normalized journal impact factor percentile 63.559
dimensions (citation analysis):
altmetrics (social interaction):



 


Sponsors

1suponsers_list_ciceco.jpg