Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study

The melamine (M)/cyanuric acid (CA) supramolecular system is perhaps one of the most exploited in the field of self-assembly because of the high complementarity of the components. However, it is necessary to investigate further the factors involved in the assembly process. In this study, we analyzed...

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Detalles Bibliográficos
Autores: Petelski, Andre Nicolai, Peruchena, Nelida Maria, Sosa, Gladis Laura
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2016
País:Argentina
Institución:Consejo Nacional de Investigaciones Científicas y Técnicas
Repositorio:CONICET Digital (CONICET)
Idioma:inglés
OAI Identifier:oai:ri.conicet.gov.ar:11336/39898
Acceso en línea:http://hdl.handle.net/11336/39898
Access Level:acceso abierto
Palabra clave:Hydrogen Bonds
Negative Cooperativity
Rosette Motif
Self-Assembly
Supramolecular
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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repository_id_str
dc.title.none.fl_str_mv Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
title Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
spellingShingle Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
Petelski, Andre Nicolai
Hydrogen Bonds
Negative Cooperativity
Rosette Motif
Self-Assembly
Supramolecular
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
title_short Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
title_full Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
title_fullStr Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
title_full_unstemmed Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
title_sort Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study
dc.creator.none.fl_str_mv Petelski, Andre Nicolai
Peruchena, Nelida Maria
Sosa, Gladis Laura
author Petelski, Andre Nicolai
author_facet Petelski, Andre Nicolai
Peruchena, Nelida Maria
Sosa, Gladis Laura
author_role author
author2 Peruchena, Nelida Maria
Sosa, Gladis Laura
author2_role author
author
dc.subject.none.fl_str_mv Hydrogen Bonds
Negative Cooperativity
Rosette Motif
Self-Assembly
Supramolecular
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
topic Hydrogen Bonds
Negative Cooperativity
Rosette Motif
Self-Assembly
Supramolecular
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
description The melamine (M)/cyanuric acid (CA) supramolecular system is perhaps one of the most exploited in the field of self-assembly because of the high complementarity of the components. However, it is necessary to investigate further the factors involved in the assembly process. In this study, we analyzed a set of 13 Mn/CAm clusters (with n , m = 1, 2, 3), taken from crystallographic data, to characterize the nature of the hydrogen bonds involved in the self-assembly of these components as well as to provide greater understanding of the phenomenon. The calculations were performed at the B3LYP/6-311++G(d,p) and ω-B97XD (single point) levels of theory, and the interactions were analyzed within the framework of the quantum theory of atoms in molecules and by means of molecular electrostatic potential maps. Our results show that the stablest structure is the rosette-type motif and the aggregation mechanism is governed by a combination of cooperative and anticooperative effects. Our topological results explain the polymorphism in the self-assembly of coadsorbed monolayers of M and CA. [Figure not available: see fulltext.]
publishDate 2016
dc.date.none.fl_str_mv 2016-09
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/11336/39898
Petelski, Andre Nicolai; Peruchena, Nelida Maria; Sosa, Gladis Laura; Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study; Springer; Journal of Molecular Modeling; 22; 9; 9-2016; 202-211
1610-2940
CONICET Digital
CONICET
url http://hdl.handle.net/11336/39898
identifier_str_mv Petelski, Andre Nicolai; Peruchena, Nelida Maria; Sosa, Gladis Laura; Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study; Springer; Journal of Molecular Modeling; 22; 9; 9-2016; 202-211
1610-2940
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-016-3070-5
info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-016-3070-5
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
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 reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
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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spelling Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological studyPetelski, Andre NicolaiPeruchena, Nelida MariaSosa, Gladis LauraHydrogen BondsNegative CooperativityRosette MotifSelf-AssemblySupramolecularhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1The melamine (M)/cyanuric acid (CA) supramolecular system is perhaps one of the most exploited in the field of self-assembly because of the high complementarity of the components. However, it is necessary to investigate further the factors involved in the assembly process. In this study, we analyzed a set of 13 Mn/CAm clusters (with n , m = 1, 2, 3), taken from crystallographic data, to characterize the nature of the hydrogen bonds involved in the self-assembly of these components as well as to provide greater understanding of the phenomenon. The calculations were performed at the B3LYP/6-311++G(d,p) and ω-B97XD (single point) levels of theory, and the interactions were analyzed within the framework of the quantum theory of atoms in molecules and by means of molecular electrostatic potential maps. Our results show that the stablest structure is the rosette-type motif and the aggregation mechanism is governed by a combination of cooperative and anticooperative effects. Our topological results explain the polymorphism in the self-assembly of coadsorbed monolayers of M and CA. [Figure not available: see fulltext.]Fil: Petelski, Andre Nicolai. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; ArgentinaFil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; ArgentinaFil: Sosa, Gladis Laura. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste. Instituto de Química Básica y Aplicada del Nordeste Argentino. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas Naturales y Agrimensura. Instituto de Química Básica y Aplicada del Nordeste Argentino; Argentina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Departamento de Ingeniería Química. Laboratorio de Química Teórica y Experimental; ArgentinaSpringer2016-09info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/39898Petelski, Andre Nicolai; Peruchena, Nelida Maria; Sosa, Gladis Laura; Evolution of the hydrogen-bonding motif in the melamine–cyanuric acid co-crystal: a topological study; Springer; Journal of Molecular Modeling; 22; 9; 9-2016; 202-2111610-2940CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-016-3070-5info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-016-3070-5info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T14:09:43Zoai:ri.conicet.gov.ar:11336/39898instacron: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:34982024-05-08 14:09:43.345CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
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