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dc.contributor.authorPetelski, Andre N.
dc.contributor.authorDuarte, Darío J. R.
dc.contributor.authorPamies, S. C.
dc.contributor.authorPeruchena, Nélida M.
dc.contributor.authorSosa, Gladis L.
dc.date.accessioned2021-05-12T16:58:32Z
dc.date.available2021-05-12T16:58:32Z
dc.date.issued2016
dc.identifier.citationPetelski, A. N., 2016. Intermolecular perturbation in the self‑assembly of melamine. Theoretical Chemistry Accounts. Berlin: Springer, vol. 135, no. 3, p. 1-13. ISSN 1432-2234.es
dc.identifier.issn1432-881Xes
dc.identifier.urihttp://repositorio.unne.edu.ar/handle/123456789/27918
dc.description.abstractA theoretical study has been conducted on a set of supramolecular complexes based on 1,3,5-triazine-2,4,6- triamine, or melamine (M), with cyanuric acid (CA), trithiocyanuric acid (TCA), and two mono-substituted derivatives of CA with chlorine (CACl) and bromine (CABr). The study was carried out on 12 complexes, M/(CA)n, M/ (TCA)n, M/(CACl)n, M/(CABr)n, with n = 1, 2 and 3, by the density functional theory employing the ω-B97XD functional with the 6-311++G(d,p) basis set. Information about the intermolecular perturbation over M and the interactions that drive the self-assembly of these species has been obtained from the quantum theory of atoms in molecules and a natural bond orbital analysis. The harmonic oscillator model of aromaticity, the para-delocalization index, the fluctuation aromatic index, and two electron charge density descriptors were used to evaluate the aromaticity of M in each complex. Results show that the hydrogen and halogen (XBs) bond interactions, which direct the self-assembly process in these complexes, are anti-cooperative. Binding energies decrease in the following order: M/ (CA)n > M/(TCA)n > M/(CABr)n > M/(CACl)n (for all values of n). Brominated CA arises as a potential compound to self-assembly with M via XBs.es
dc.formatapplication/pdfes
dc.language.isoenges
dc.publisherSpringeres
dc.rightsopenAccesses
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/es
dc.sourceTheoretical Chemistry Accounts, 2016, vol. 135, no. 3, p. 1-13.es
dc.subjectCyanuric acides
dc.subjectSupramoleculares
dc.subjectMolecular building blockses
dc.subjectHydrogen bondes
dc.subjectHalogen bondes
dc.titleIntermolecular perturbation in the self‑assembly of melaminees
dc.typeArtículoes
unne.affiliationFil: Petelski, Aandre N. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.affiliationFil: Petelski, Aandre N. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.es
unne.affiliationFil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.affiliationFil: Pamies, S. C. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.es
unne.affiliationFil: Peruchena, Nélida M. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.es
unne.affiliationFil: Sosa, Gladis L. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.es
unne.journal.paisAlemaniaes
unne.journal.ciudadBerlines
unne.ISSN-e1432-2234es


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