Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid

Autores
Petelski, Andre Nicolai; Pamies, Silvana Carina; Sejas, Agustín Gabriel; Peruchena, Nélida María; Sosa, Gladis Laura
Año de publicación
2019
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Supramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid (CA) intostablecage-like quartets. Based on dispersion-corrected density functional theory calculations at the wB97XD/6-311++G(d,p) level, we show the flexibility of M and CA molecules to form free confined spaces. Our bonding analysis indicatesthat only CA can form a cage which is more stable than their planar systems. We then studied the capacity of the complexes to host ionic and neutral monoatomic species like Na+, Cl-and Ar. The encapsulation energies range from -2 to -65 kcal mol-1. A detailed energy decomposition analysis (EDA) support the fact that the triazine ring of CA is superior to the M one to capture chloride ions. In addition, the EDA and the topology of the electron density, by means of the Atoms in Molecules (AIM) theory and electrostatic potential maps, reveal the nature of the host-guest interactions in the confined space. The CA cluster appears to be the best multimolecular inclusion compound because it can host the three species by keeping its cage structure, and therefore could also act as a dual receptor of the ionic pair Na+Cl-. We think these findings could inspire the design of new heteromolecular inclusion compounds based on triazines and hydrogen bonds.
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Sejas, Agustín Gabriel. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades. IQUIBA-NEA. UNNE-CONICET; Argentina.
Fil: Peruchena, Nélida María. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental. IQUIBA-NEA. UNNE-CONICET; Argentina.
Peer Reviewed
Materia
chemistry
Nivel de accesibilidad
acceso abierto
Condiciones de uso
2022-08-12T15:12:07Z
Repositorio
Repositorio Institucional Abierto (UTN)
Institución
Universidad Tecnológica Nacional
OAI Identificador
oai:ria.utn.edu.ar:20.500.12272/6843
Acceder
id RIAUTN_2f563f8f8930590ad4cefb24aa61d35d
oai_identifier_str oai:ria.utn.edu.ar:20.500.12272/6843
network_acronym_str RIAUTN
repository_id_str a
network_name_str Repositorio Institucional Abierto (UTN)
spelling Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acidPetelski, Andre NicolaiPamies, Silvana CarinaSejas, Agustín GabrielPeruchena, Nélida MaríaSosa, Gladis LaurachemistrySupramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid (CA) intostablecage-like quartets. Based on dispersion-corrected density functional theory calculations at the wB97XD/6-311++G(d,p) level, we show the flexibility of M and CA molecules to form free confined spaces. Our bonding analysis indicatesthat only CA can form a cage which is more stable than their planar systems. We then studied the capacity of the complexes to host ionic and neutral monoatomic species like Na+, Cl-and Ar. The encapsulation energies range from -2 to -65 kcal mol-1. A detailed energy decomposition analysis (EDA) support the fact that the triazine ring of CA is superior to the M one to capture chloride ions. In addition, the EDA and the topology of the electron density, by means of the Atoms in Molecules (AIM) theory and electrostatic potential maps, reveal the nature of the host-guest interactions in the confined space. The CA cluster appears to be the best multimolecular inclusion compound because it can host the three species by keeping its cage structure, and therefore could also act as a dual receptor of the ionic pair Na+Cl-. We think these findings could inspire the design of new heteromolecular inclusion compounds based on triazines and hydrogen bonds.Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.Fil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.Fil: Sejas, Agustín Gabriel. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades. IQUIBA-NEA. UNNE-CONICET; Argentina.Fil: Peruchena, Nélida María. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental. IQUIBA-NEA. UNNE-CONICET; Argentina.Peer Reviewed2022-08-12T15:12:07Z2022-08-12T15:12:07Z2019-02-25info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articulopdfapplication/pdfhttp://hdl.handle.net/20.500.12272/684310.1039/x0xx00000xenginfo:eu-repo/semantics/openAccess2022-08-12T15:12:07Zhttp://creativecommons.org/licenses/by-nc-sa/4.0/Atribución-NoComercial-CompartirIgual 4.0 InternacionalAcceso Abiertoreponame:Repositorio Institucional Abierto (UTN)instname:Universidad Tecnológica Nacional2026-09-24T12:48:20Zoai:ria.utn.edu.ar:20.500.12272/6843instacron: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 12:48:22.959Repositorio Institucional Abierto (UTN) - Universidad Tecnológica Nacionalfalse
dc.title.none.fl_str_mv Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
title Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
spellingShingle Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
Petelski, Andre Nicolai
chemistry
title_short Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
title_full Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
title_fullStr Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
title_full_unstemmed Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
title_sort Impact of confinement in multimolecular inclusion compounds of melamine and cyanuric acid
dc.creator.none.fl_str_mv Petelski, Andre Nicolai
Pamies, Silvana Carina
Sejas, Agustín Gabriel
Peruchena, Nélida María
Sosa, Gladis Laura
author Petelski, Andre Nicolai
author_facet Petelski, Andre Nicolai
Pamies, Silvana Carina
Sejas, Agustín Gabriel
Peruchena, Nélida María
Sosa, Gladis Laura
author_role author
author2 Pamies, Silvana Carina
Sejas, Agustín Gabriel
Peruchena, Nélida María
Sosa, Gladis Laura
author2_role author
author
author
author
dc.subject.none.fl_str_mv chemistry
topic chemistry
dc.description.none.fl_txt_mv Supramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid (CA) intostablecage-like quartets. Based on dispersion-corrected density functional theory calculations at the wB97XD/6-311++G(d,p) level, we show the flexibility of M and CA molecules to form free confined spaces. Our bonding analysis indicatesthat only CA can form a cage which is more stable than their planar systems. We then studied the capacity of the complexes to host ionic and neutral monoatomic species like Na+, Cl-and Ar. The encapsulation energies range from -2 to -65 kcal mol-1. A detailed energy decomposition analysis (EDA) support the fact that the triazine ring of CA is superior to the M one to capture chloride ions. In addition, the EDA and the topology of the electron density, by means of the Atoms in Molecules (AIM) theory and electrostatic potential maps, reveal the nature of the host-guest interactions in the confined space. The CA cluster appears to be the best multimolecular inclusion compound because it can host the three species by keeping its cage structure, and therefore could also act as a dual receptor of the ionic pair Na+Cl-. We think these findings could inspire the design of new heteromolecular inclusion compounds based on triazines and hydrogen bonds.
Fil: Petelski, Andre Nicolai. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Pamies, Silvana Carina. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Sejas, Agustín Gabriel. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental; Argentina.
Fil: Peruchena, Nélida María. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Laboratorio de Estructura Molecular y Propiedades. IQUIBA-NEA. UNNE-CONICET; Argentina.
Fil: Peruchena, Nélida María. Universidad Tecnológica Nacional. Facultad Regional Resistencia. Grupo de Investigación Química Teórica Experimental. IQUIBA-NEA. UNNE-CONICET; Argentina.
Peer Reviewed
description Supramolecular cavities can be found in clathrates and self-assembling capsules. In these computational experiments, we studiedthe effect of folding planar hydrogen-bonded supramolecules of melamine (M) and cyanuric acid (CA) intostablecage-like quartets. Based on dispersion-corrected density functional theory calculations at the wB97XD/6-311++G(d,p) level, we show the flexibility of M and CA molecules to form free confined spaces. Our bonding analysis indicatesthat only CA can form a cage which is more stable than their planar systems. We then studied the capacity of the complexes to host ionic and neutral monoatomic species like Na+, Cl-and Ar. The encapsulation energies range from -2 to -65 kcal mol-1. A detailed energy decomposition analysis (EDA) support the fact that the triazine ring of CA is superior to the M one to capture chloride ions. In addition, the EDA and the topology of the electron density, by means of the Atoms in Molecules (AIM) theory and electrostatic potential maps, reveal the nature of the host-guest interactions in the confined space. The CA cluster appears to be the best multimolecular inclusion compound because it can host the three species by keeping its cage structure, and therefore could also act as a dual receptor of the ionic pair Na+Cl-. We think these findings could inspire the design of new heteromolecular inclusion compounds based on triazines and hydrogen bonds.
publishDate 2019
dc.date.none.fl_str_mv 2019-02-25
2022-08-12T15:12:07Z
2022-08-12T15:12:07Z
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/20.500.12272/6843
10.1039/x0xx00000x
url http://hdl.handle.net/20.500.12272/6843
identifier_str_mv 10.1039/x0xx00000x
dc.language.none.fl_str_mv eng
language eng
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
2022-08-12T15:12:07Z
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 2022-08-12T15:12:07Z
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
_version_ 1877230961563795456
score 13.265058

Publicaciones similares