Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density

Autores
Zalazar, Maria Fernanda; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria
Año de publicación
2009
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In the present work, experiments on electron density changes in the adsorption process of alkenes on acidic zeolites, in the framework of atoms in molecules theory (AIM), were carried out. Electron densities were obtained at MP2 and B3LYP levels using a 6-31++G(d,p) basis set. This study explores the energetic and the electron density redistributions associated with O-H⋯π interactions. The main purpose of this work is to provide an answer to the following questions: (a) Which and how large are the changes induced on the molecular electron distribution by the formation of adsorbed alkenes? (b) Can a reasonable estimate of the adsorption energy of alkenes on the active site of zeolite be solely calculated from an analysis of the electron densities? We have used topological parameters to determine the strength and nature of the interactions in the active site of the zeolite. All the results derived from the electron density analysis show that the stabilization of the adsorbed alkenes follows the order isobutene > trans-2-butene ≅ 1-butene ≅ propene > ethene, reflecting the order of basicity of C=C bonds, i.e., (Cter=Cprim) > (Csec=Csec) ≅ (Cprim=Csec) > (Cprim=C prim). In addition, we have found a useful set of topological parameters that are good for estimating the adsorption energy in adsorbed alkenes. © 2009 American Chemical Society.
Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional; Argentina
Fil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina
Fil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina
Materia
Qtaim
Acidic Zeolites
Charge Density
Adsortion of Alkenes
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by-nc-sa/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/61268
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/61268
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge densityZalazar, Maria FernandaDuarte, Darío Jorge RobertoPeruchena, Nelida MariaQtaimAcidic ZeolitesCharge DensityAdsortion of Alkeneshttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In the present work, experiments on electron density changes in the adsorption process of alkenes on acidic zeolites, in the framework of atoms in molecules theory (AIM), were carried out. Electron densities were obtained at MP2 and B3LYP levels using a 6-31++G(d,p) basis set. This study explores the energetic and the electron density redistributions associated with O-H⋯π interactions. The main purpose of this work is to provide an answer to the following questions: (a) Which and how large are the changes induced on the molecular electron distribution by the formation of adsorbed alkenes? (b) Can a reasonable estimate of the adsorption energy of alkenes on the active site of zeolite be solely calculated from an analysis of the electron densities? We have used topological parameters to determine the strength and nature of the interactions in the active site of the zeolite. All the results derived from the electron density analysis show that the stabilization of the adsorbed alkenes follows the order isobutene > trans-2-butene ≅ 1-butene ≅ propene > ethene, reflecting the order of basicity of C=C bonds, i.e., (Cter=Cprim) > (Csec=Csec) ≅ (Cprim=Csec) > (Cprim=C prim). In addition, we have found a useful set of topological parameters that are good for estimating the adsorption energy in adsorbed alkenes. © 2009 American Chemical Society.Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional; ArgentinaFil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; ArgentinaFil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; ArgentinaAmerican Chemical Society2009-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/61268Zalazar, Maria Fernanda; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density; American Chemical Society; Journal of Physical Chemistry A; 113; 49; 12-2009; 13797-138071089-56391520-5215CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.1021/jp9053814info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/full/10.1021/jp9053814info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-10-22T11:44:44Zoai:ri.conicet.gov.ar:11336/61268instacron: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:34982025-10-22 11:44:45.011CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
title Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
spellingShingle Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
Zalazar, Maria Fernanda
Qtaim
Acidic Zeolites
Charge Density
Adsortion of Alkenes
title_short Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
title_full Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
title_fullStr Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
title_full_unstemmed Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
title_sort Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density
dc.creator.none.fl_str_mv Zalazar, Maria Fernanda
Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
author Zalazar, Maria Fernanda
author_facet Zalazar, Maria Fernanda
Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
author_role author
author2 Duarte, Darío Jorge Roberto
Peruchena, Nelida Maria
author2_role author
author
dc.subject.none.fl_str_mv Qtaim
Acidic Zeolites
Charge Density
Adsortion of Alkenes
topic Qtaim
Acidic Zeolites
Charge Density
Adsortion of Alkenes
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 the present work, experiments on electron density changes in the adsorption process of alkenes on acidic zeolites, in the framework of atoms in molecules theory (AIM), were carried out. Electron densities were obtained at MP2 and B3LYP levels using a 6-31++G(d,p) basis set. This study explores the energetic and the electron density redistributions associated with O-H⋯π interactions. The main purpose of this work is to provide an answer to the following questions: (a) Which and how large are the changes induced on the molecular electron distribution by the formation of adsorbed alkenes? (b) Can a reasonable estimate of the adsorption energy of alkenes on the active site of zeolite be solely calculated from an analysis of the electron densities? We have used topological parameters to determine the strength and nature of the interactions in the active site of the zeolite. All the results derived from the electron density analysis show that the stabilization of the adsorbed alkenes follows the order isobutene > trans-2-butene ≅ 1-butene ≅ propene > ethene, reflecting the order of basicity of C=C bonds, i.e., (Cter=Cprim) > (Csec=Csec) ≅ (Cprim=Csec) > (Cprim=C prim). In addition, we have found a useful set of topological parameters that are good for estimating the adsorption energy in adsorbed alkenes. © 2009 American Chemical Society.
Fil: Zalazar, Maria Fernanda. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional; Argentina
Fil: Duarte, Darío Jorge Roberto. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina
Fil: Peruchena, Nelida Maria. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Nordeste; Argentina. Universidad Tecnológica Nacional; Argentina. Universidad Nacional del Nordeste. Facultad de Ciencias Exactas y Naturales y Agrimensura. Departamento de Química. Laboratorio de Estructura Molecular y Propiedades; Argentina
description In the present work, experiments on electron density changes in the adsorption process of alkenes on acidic zeolites, in the framework of atoms in molecules theory (AIM), were carried out. Electron densities were obtained at MP2 and B3LYP levels using a 6-31++G(d,p) basis set. This study explores the energetic and the electron density redistributions associated with O-H⋯π interactions. The main purpose of this work is to provide an answer to the following questions: (a) Which and how large are the changes induced on the molecular electron distribution by the formation of adsorbed alkenes? (b) Can a reasonable estimate of the adsorption energy of alkenes on the active site of zeolite be solely calculated from an analysis of the electron densities? We have used topological parameters to determine the strength and nature of the interactions in the active site of the zeolite. All the results derived from the electron density analysis show that the stabilization of the adsorbed alkenes follows the order isobutene > trans-2-butene ≅ 1-butene ≅ propene > ethene, reflecting the order of basicity of C=C bonds, i.e., (Cter=Cprim) > (Csec=Csec) ≅ (Cprim=Csec) > (Cprim=C prim). In addition, we have found a useful set of topological parameters that are good for estimating the adsorption energy in adsorbed alkenes. © 2009 American Chemical Society.
publishDate 2009
dc.date.none.fl_str_mv 2009-12
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/11336/61268
Zalazar, Maria Fernanda; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density; American Chemical Society; Journal of Physical Chemistry A; 113; 49; 12-2009; 13797-13807
1089-5639
1520-5215
CONICET Digital
CONICET
url http://hdl.handle.net/11336/61268
identifier_str_mv Zalazar, Maria Fernanda; Duarte, Darío Jorge Roberto; Peruchena, Nelida Maria; Adsorption of alkenes on acidic zeolites. Theoretical study based on the electron charge density; American Chemical Society; Journal of Physical Chemistry A; 113; 49; 12-2009; 13797-13807
1089-5639
1520-5215
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.1021/jp9053814
info:eu-repo/semantics/altIdentifier/url/https://pubs.acs.org/doi/full/10.1021/jp9053814
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
application/pdf
application/pdf
dc.publisher.none.fl_str_mv American Chemical Society
publisher.none.fl_str_mv American Chemical Society
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 12.982451

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