Designing self-assembled rosettes : why ammelineis a superior building block to melamine

Autores
Petelski, Andre Nicolai; Fonseca Guerra, Célia
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn Sham molecular orbital theory and corresponding energy decomposition analyses (EDA), show that ammeline is a much better building block than melamine for the fabrication of cyclic complexes based on hydrogen bonds. This superior capacity is explained by both stronger hydrogen bonding and the occurrence of a strong synergy.
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam. Department of Theoretical Chemistry. Amsterdam Center for Multiscale Modeling; The Netherlands.
Peer Reviewed
Materia
chemistry
Nivel de accesibilidad
acceso abierto
Condiciones de uso
2022-08-12T14:24:57Z
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/6841
Acceder
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network_acronym_str RIAUTN
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spelling Designing self-assembled rosettes : why ammelineis a superior building block to melaminePetelski, Andre NicolaiFonseca Guerra, CéliachemistryIn supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn Sham molecular orbital theory and corresponding energy decomposition analyses (EDA), show that ammeline is a much better building block than melamine for the fabrication of cyclic complexes based on hydrogen bonds. This superior capacity is explained by both stronger hydrogen bonding and the occurrence of a strong synergy.Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam. Department of Theoretical Chemistry. Amsterdam Center for Multiscale Modeling; The Netherlands.Peer Reviewed2022-08-12T14:24:57Z2022-08-12T14:24:57Z2019-02-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articulopdfapplication/pdfhttp://hdl.handle.net/20.500.12272/684110.1002/open.201800210enginfo:eu-repo/semantics/openAccess2022-08-12T14:24:57Zhttp://creativecommons.org/licenses/by-nc-sa/4.0/Atribución-NoComercial-CompartirIgual 4.0 InternacionalAcceso Abiertoreponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:46:37Zoai:ria.utn.edu.ar:20.500.12272/6841instacron:UTNInstitucionalhttp://ria.utn.edu.ar/Universidad públicaNo correspondehttp://ria.utn.edu.ar/oaigestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:a2026-09-24 12:46:38.273Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Designing self-assembled rosettes : why ammelineis a superior building block to melamine
title Designing self-assembled rosettes : why ammelineis a superior building block to melamine
spellingShingle Designing self-assembled rosettes : why ammelineis a superior building block to melamine
Petelski, Andre Nicolai
chemistry
title_short Designing self-assembled rosettes : why ammelineis a superior building block to melamine
title_full Designing self-assembled rosettes : why ammelineis a superior building block to melamine
title_fullStr Designing self-assembled rosettes : why ammelineis a superior building block to melamine
title_full_unstemmed Designing self-assembled rosettes : why ammelineis a superior building block to melamine
title_sort Designing self-assembled rosettes : why ammelineis a superior building block to melamine
dc.creator.none.fl_str_mv Petelski, Andre Nicolai
Fonseca Guerra, Célia
author Petelski, Andre Nicolai
author_facet Petelski, Andre Nicolai
Fonseca Guerra, Célia
author_role author
author2 Fonseca Guerra, Célia
author2_role author
dc.subject.none.fl_str_mv chemistry
topic chemistry
dc.description.none.fl_txt_mv In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn Sham molecular orbital theory and corresponding energy decomposition analyses (EDA), show that ammeline is a much better building block than melamine for the fabrication of cyclic complexes based on hydrogen bonds. This superior capacity is explained by both stronger hydrogen bonding and the occurrence of a strong synergy.
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam. Department of Theoretical Chemistry. Amsterdam Center for Multiscale Modeling; The Netherlands.
Peer Reviewed
description In supramolecular chemistry, the rational design of self-assembled systems remains a challenge. Herein, hydrogen-bonded rosettes of melamine and ammeline have been theoretically examined by using dispersion-corrected density functional theory (DFT-D). Our bonding analyses, based on quantitative Kohn Sham molecular orbital theory and corresponding energy decomposition analyses (EDA), show that ammeline is a much better building block than melamine for the fabrication of cyclic complexes based on hydrogen bonds. This superior capacity is explained by both stronger hydrogen bonding and the occurrence of a strong synergy.
publishDate 2019
dc.date.none.fl_str_mv 2019-02-01
2022-08-12T14:24:57Z
2022-08-12T14:24:57Z
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 http://hdl.handle.net/20.500.12272/6841
10.1002/open.201800210
url http://hdl.handle.net/20.500.12272/6841
identifier_str_mv 10.1002/open.201800210
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
2022-08-12T14:24:57Z
http://creativecommons.org/licenses/by-nc-sa/4.0/
Atribución-NoComercial-CompartirIgual 4.0 Internacional
Acceso Abierto
eu_rights_str_mv openAccess
rights_invalid_str_mv 2022-08-12T14:24:57Z
http://creativecommons.org/licenses/by-nc-sa/4.0/
Atribución-NoComercial-CompartirIgual 4.0 Internacional
Acceso Abierto
dc.format.none.fl_str_mv pdf
application/pdf
dc.source.none.fl_str_mv reponame:Repositorio Institucional Abierto (UTN)
instname:Universidad Tecnológica Nacional
reponame_str Repositorio Institucional Abierto (UTN)
collection Repositorio Institucional Abierto (UTN)
instname_str Universidad Tecnológica Nacional
repository.name.fl_str_mv Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacional
repository.mail.fl_str_mv gestionria@rec.utn.edu.ar; fsuarez@rec.utn.edu.ar
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