Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study

Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties of r...

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Authors: Zalazar, Maria Fernanda, Peruchena, Nelida Maria
Format: article
Status:Published version
Publication Date:2010
Country:Argentina
Institution:Consejo Nacional de Investigaciones Científicas y Técnicas
Repository:CONICET Digital (CONICET)
Language:English
OAI Identifier:oai:ri.conicet.gov.ar:11336/43166
Online Access:http://hdl.handle.net/11336/43166
Access Level:Open access
Keyword:Acid-Catalized Alkenes Protonation
Electron Density
Carbenium Ion
Heterogeneous Catalysis
Intrinsic Reaction Coordinate
Catalysis
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
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repository_id_str
spelling Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM studyZalazar, Maria FernandaPeruchena, Nelida MariaAcid-Catalized Alkenes ProtonationElectron DensityCarbenium IonHeterogeneous CatalysisIntrinsic Reaction CoordinateCatalysishttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties of relevant bond critical points and atomic properties of the key atoms involved in these concerted mechanisms, were analyzed in depth. At B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) level, the results explained the electron density redistributions associated with the progressive bond breakage and bond formation of the reaction under study, as well as the profiles of the electronic flow between the different atomic basins involved in these electron reorganization processes. In addition, we found a useful set of topological indicators that are useful to show what is happening in each bond/atom involved in the reaction site as the reaction progresses.Fil: Zalazar, Maria Fernanda. 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; ArgentinaFil: Peruchena, Nelida Maria. Universidad Tecnológica Nacional; Argentina. 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; ArgentinaSpringer2010-12info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/43166Zalazar, Maria Fernanda; Peruchena, Nelida Maria; Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study; Springer; Journal of Molecular Modeling; 17; 10; 12-2010; 2501-25111610-29400948-5023CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-010-0933-zinfo:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-010-0933-zinfo:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2024-05-08T14:11:37Zoai:ri.conicet.gov.ar:11336/43166instacron: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 14:11:37.469CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
title Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
spellingShingle Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
Zalazar, Maria Fernanda
Acid-Catalized Alkenes Protonation
Electron Density
Carbenium Ion
Heterogeneous Catalysis
Intrinsic Reaction Coordinate
Catalysis
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
title_short Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
title_full Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
title_fullStr Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
title_full_unstemmed Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
title_sort Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study
dc.creator.none.fl_str_mv Zalazar, Maria Fernanda
Peruchena, Nelida Maria
author Zalazar, Maria Fernanda
author_facet Zalazar, Maria Fernanda
Peruchena, Nelida Maria
author_role author
author2 Peruchena, Nelida Maria
author2_role author
dc.subject.none.fl_str_mv Acid-Catalized Alkenes Protonation
Electron Density
Carbenium Ion
Heterogeneous Catalysis
Intrinsic Reaction Coordinate
Catalysis
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
topic Acid-Catalized Alkenes Protonation
Electron Density
Carbenium Ion
Heterogeneous Catalysis
Intrinsic Reaction Coordinate
Catalysis
https://purl.org/becyt/ford/1.4
https://purl.org/becyt/ford/1
description Density functional theory and atoms in molecules theory were used to study bond breakage and bond formation in the trans-2-butene protonation reaction in an acidic zeolitic cluster. The progress of this reaction along the intrinsic reaction coordinate, in terms of several topological properties of relevant bond critical points and atomic properties of the key atoms involved in these concerted mechanisms, were analyzed in depth. At B3LYP/6-31++G(d,p)//B3LYP/6-31G(d,p) level, the results explained the electron density redistributions associated with the progressive bond breakage and bond formation of the reaction under study, as well as the profiles of the electronic flow between the different atomic basins involved in these electron reorganization processes. In addition, we found a useful set of topological indicators that are useful to show what is happening in each bond/atom involved in the reaction site as the reaction progresses.
publishDate 2010
dc.date.none.fl_str_mv 2010-12
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/11336/43166
Zalazar, Maria Fernanda; Peruchena, Nelida Maria; Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study; Springer; Journal of Molecular Modeling; 17; 10; 12-2010; 2501-2511
1610-2940
0948-5023
CONICET Digital
CONICET
url http://hdl.handle.net/11336/43166
identifier_str_mv Zalazar, Maria Fernanda; Peruchena, Nelida Maria; Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study; Springer; Journal of Molecular Modeling; 17; 10; 12-2010; 2501-2511
1610-2940
0948-5023
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://link.springer.com/article/10.1007%2Fs00894-010-0933-z
info:eu-repo/semantics/altIdentifier/doi/10.1007/s00894-010-0933-z
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
_version_ 1799196012461424640
score 15.812429

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