Designing self-assembled rosettes: why ammeline is 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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Vrije Universiteit Amsterdam; Países Bajos
Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam; Países Bajos. Leiden University; Países Bajos
Materia
COOPERATIVE EFFECTS
HYDROGEN BONDS
ROSETTES
SELF-ASSEMBLY
SUPRAMOLECULAR CHEMISTRY
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/81615
Acceder
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network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Designing self-assembled rosettes: why ammeline is a superior building block to melaminePetelski, Andre NicolaiFonseca Guerra, CéliaCOOPERATIVE EFFECTSHYDROGEN BONDSROSETTESSELF-ASSEMBLYSUPRAMOLECULAR CHEMISTRYhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In 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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Vrije Universiteit Amsterdam; Países BajosFil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam; Países Bajos. Leiden University; Países BajosWiley-VCH2019-02info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/81615Petelski, Andre Nicolai; Fonseca Guerra, Célia; Designing self-assembled rosettes: why ammeline is a superior building block to melamine; Wiley-VCH; ChemistryOpen; 8; 2; 2-2019; 135-1422191-1363CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1002/open.201800210info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/open.201800210info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-nd/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-01-08T12:58:11Zoai:ri.conicet.gov.ar:11336/81615instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982026-01-08 12:58:11.969CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Designing self-assembled rosettes: why ammeline is a superior building block to melamine
title Designing self-assembled rosettes: why ammeline is a superior building block to melamine
spellingShingle Designing self-assembled rosettes: why ammeline is a superior building block to melamine
Petelski, Andre Nicolai
COOPERATIVE EFFECTS
HYDROGEN BONDS
ROSETTES
SELF-ASSEMBLY
SUPRAMOLECULAR CHEMISTRY
title_short Designing self-assembled rosettes: why ammeline is a superior building block to melamine
title_full Designing self-assembled rosettes: why ammeline is a superior building block to melamine
title_fullStr Designing self-assembled rosettes: why ammeline is a superior building block to melamine
title_full_unstemmed Designing self-assembled rosettes: why ammeline is a superior building block to melamine
title_sort Designing self-assembled rosettes: why ammeline is 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 COOPERATIVE EFFECTS
HYDROGEN BONDS
ROSETTES
SELF-ASSEMBLY
SUPRAMOLECULAR CHEMISTRY
topic COOPERATIVE EFFECTS
HYDROGEN BONDS
ROSETTES
SELF-ASSEMBLY
SUPRAMOLECULAR CHEMISTRY
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; Argentina. Vrije Universiteit Amsterdam; Países Bajos
Fil: Fonseca Guerra, Célia. Vrije Universiteit Amsterdam; Países Bajos. Leiden University; Países Bajos
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
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/11336/81615
Petelski, Andre Nicolai; Fonseca Guerra, Célia; Designing self-assembled rosettes: why ammeline is a superior building block to melamine; Wiley-VCH; ChemistryOpen; 8; 2; 2-2019; 135-142
2191-1363
CONICET Digital
CONICET
url http://hdl.handle.net/11336/81615
identifier_str_mv Petelski, Andre Nicolai; Fonseca Guerra, Célia; Designing self-assembled rosettes: why ammeline is a superior building block to melamine; Wiley-VCH; ChemistryOpen; 8; 2; 2-2019; 135-142
2191-1363
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1002/open.201800210
info:eu-repo/semantics/altIdentifier/url/https://onlinelibrary.wiley.com/doi/full/10.1002/open.201800210
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-nd/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
dc.publisher.none.fl_str_mv Wiley-VCH
publisher.none.fl_str_mv Wiley-VCH
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 12.747614

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