Intermolecular perturbation in the self‑assembly of melamine

Fil: Petelski, André N. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.

Detalles Bibliográficos
Autores: Petelski, André N., Duarte, Darío J. R., Pamies, Silvana Carina, Peruchena, Nélida María, Sosa, Gladis Laura
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:Argentina
Institución:Universidad Nacional del Nordeste
Repositorio:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
Idioma:inglés
OAI Identifier:oai:repositorio.unne.edu.ar:123456789/27918
Acceso en línea:http://repositorio.unne.edu.ar/handle/123456789/27918
Access Level:acceso abierto
Palabra clave:Cyanuric acid
Supramolecular
Molecular building blocks
Hydrogen bond
Halogen bond
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spelling Intermolecular perturbation in the self‑assembly of melaminePetelski, André N.Duarte, Darío J. R.Pamies, Silvana CarinaPeruchena, Nélida MaríaSosa, Gladis LauraCyanuric acidSupramolecularMolecular building blocksHydrogen bondHalogen bondFil: Petelski, André N. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Petelski, André N. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.Fil: Duarte, Darío J. R. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.Fil: Sosa, Gladis Laura. Universidad Tecnológica Nacional. Facultad Regional Resistencia; Argentina.A 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.Springer2016info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfPetelski, André N., 2016. Intermolecular perturbation in the self‑assembly of melamine. Theoretical Chemistry Accounts. Berlin: Springer, vol. 135, no. 3, p. 1-13. ISSN 1432-2234.1432-881Xhttp://repositorio.unne.edu.ar/handle/123456789/27918Theoretical Chemistry Accounts, 2016, vol. 135, no. 3, p. 1-13.reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)instname:Universidad Nacional del Nordesteenginfo:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/2.5/ar/Atribución-NoComercial-SinDerivadas 2.5 Argentina2024-05-10T11:51:20Zoai:repositorio.unne.edu.ar:123456789/27918instacron:UNNEInstitucionalhttp://repositorio.unne.edu.ar/Universidad públicaNo correspondehttp://repositorio.unne.edu.ar/oaiososa@bib.unne.edu.ar;sergio.alegria@unne.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:48712024-05-10 11:51:21.138Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordestefalse
dc.title.none.fl_str_mv Intermolecular perturbation in the self‑assembly of melamine
title Intermolecular perturbation in the self‑assembly of melamine
spellingShingle Intermolecular perturbation in the self‑assembly of melamine
Petelski, André N.
Cyanuric acid
Supramolecular
Molecular building blocks
Hydrogen bond
Halogen bond
title_short Intermolecular perturbation in the self‑assembly of melamine
title_full Intermolecular perturbation in the self‑assembly of melamine
title_fullStr Intermolecular perturbation in the self‑assembly of melamine
title_full_unstemmed Intermolecular perturbation in the self‑assembly of melamine
title_sort Intermolecular perturbation in the self‑assembly of melamine
dc.creator.none.fl_str_mv Petelski, André N.
Duarte, Darío J. R.
Pamies, Silvana Carina
Peruchena, Nélida María
Sosa, Gladis Laura
author Petelski, André N.
author_facet Petelski, André N.
Duarte, Darío J. R.
Pamies, Silvana Carina
Peruchena, Nélida María
Sosa, Gladis Laura
author_role author
author2 Duarte, Darío J. R.
Pamies, Silvana Carina
Peruchena, Nélida María
Sosa, Gladis Laura
author2_role author
author
author
author
dc.subject.none.fl_str_mv Cyanuric acid
Supramolecular
Molecular building blocks
Hydrogen bond
Halogen bond
topic Cyanuric acid
Supramolecular
Molecular building blocks
Hydrogen bond
Halogen bond
description Fil: Petelski, André N. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura; Argentina.
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv Petelski, André 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.
1432-881X
http://repositorio.unne.edu.ar/handle/123456789/27918
identifier_str_mv Petelski, André 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.
1432-881X
url http://repositorio.unne.edu.ar/handle/123456789/27918
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Atribución-NoComercial-SinDerivadas 2.5 Argentina
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Springer
publisher.none.fl_str_mv Springer
dc.source.none.fl_str_mv Theoretical Chemistry Accounts, 2016, vol. 135, no. 3, p. 1-13.
reponame:Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
instname:Universidad Nacional del Nordeste
instname_str Universidad Nacional del Nordeste
reponame_str Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
collection Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE)
repository.name.fl_str_mv Repositorio Institucional de la Universidad Nacional del Nordeste (UNNE) - Universidad Nacional del Nordeste
repository.mail.fl_str_mv ososa@bib.unne.edu.ar;sergio.alegria@unne.edu.ar
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score 15,812429

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