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
- Institución
- Consejo Nacional de Investigaciones Científicas y Técnicas
- OAI Identificador
- oai:ri.conicet.gov.ar:11336/61268
Ver los metadatos del registro completo
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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 Técnicas2025-09-29T10:14:35Zoai: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:34982025-09-29 10:14:35.894CONICET 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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1844614075329282048 |
score |
13.070432 |