A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism

Autores
Cainelli, Mauro; Ormachea, Carla; Mancini, Pedro Maximo Emilio; Kneeteman, Maria Nelida
Año de publicación
2016
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
In this study, we analyzed in a theoretical form the behavior of 2-nitrofuran and 3-nitrofuran acting as dienophilic electrophiles in polar cycloaddition reactions joint to different dienes. The reactivity and regioselectivity was discussed employing global and local reactivity indexes, respectively. The reaction mechanisms of these cycloadditions were compared through the transition state structures and energies calculated.
Fil: Cainelli, Mauro. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Ormachea, Carla. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Mancini, Pedro Maximo Emilio. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Kneeteman, Maria Nelida. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Materia
2-NITROFURAN
DFT
MECHANISM
CYCLOADDITION REACTION
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:11336/71672
Acceder
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network_name_str CONICET Digital (CONICET)
spelling A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction MechanismCainelli, MauroOrmachea, CarlaMancini, Pedro Maximo EmilioKneeteman, Maria Nelida2-NITROFURANDFTMECHANISMCYCLOADDITION REACTIONhttps://purl.org/becyt/ford/1.4https://purl.org/becyt/ford/1In this study, we analyzed in a theoretical form the behavior of 2-nitrofuran and 3-nitrofuran acting as dienophilic electrophiles in polar cycloaddition reactions joint to different dienes. The reactivity and regioselectivity was discussed employing global and local reactivity indexes, respectively. The reaction mechanisms of these cycloadditions were compared through the transition state structures and energies calculated.Fil: Cainelli, Mauro. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Ormachea, Carla. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Mancini, Pedro Maximo Emilio. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaFil: Kneeteman, Maria Nelida. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; ArgentinaScienceDomain international2016-11info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/71672Cainelli, Mauro; Ormachea, Carla; Mancini, Pedro Maximo Emilio; Kneeteman, Maria Nelida; A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism; ScienceDomain international; International Journal of Pure and Applied Chemistry; 13; 1; 11-2016; 1-92231-3443CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/doi/10.9734/IRJPAC/2016/30222info:eu-repo/semantics/altIdentifier/url/http://www.sciencedomain.org/abstract/17020info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by-nc-sa/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2025-09-17T10:54:47Zoai:ri.conicet.gov.ar:11336/71672instacron: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:34982025-09-17 10:54:47.29CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
title A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
spellingShingle A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
Cainelli, Mauro
2-NITROFURAN
DFT
MECHANISM
CYCLOADDITION REACTION
title_short A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
title_full A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
title_fullStr A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
title_full_unstemmed A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
title_sort A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism
dc.creator.none.fl_str_mv Cainelli, Mauro
Ormachea, Carla
Mancini, Pedro Maximo Emilio
Kneeteman, Maria Nelida
author Cainelli, Mauro
author_facet Cainelli, Mauro
Ormachea, Carla
Mancini, Pedro Maximo Emilio
Kneeteman, Maria Nelida
author_role author
author2 Ormachea, Carla
Mancini, Pedro Maximo Emilio
Kneeteman, Maria Nelida
author2_role author
author
author
dc.subject.none.fl_str_mv 2-NITROFURAN
DFT
MECHANISM
CYCLOADDITION REACTION
topic 2-NITROFURAN
DFT
MECHANISM
CYCLOADDITION REACTION
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 this study, we analyzed in a theoretical form the behavior of 2-nitrofuran and 3-nitrofuran acting as dienophilic electrophiles in polar cycloaddition reactions joint to different dienes. The reactivity and regioselectivity was discussed employing global and local reactivity indexes, respectively. The reaction mechanisms of these cycloadditions were compared through the transition state structures and energies calculated.
Fil: Cainelli, Mauro. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Ormachea, Carla. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Mancini, Pedro Maximo Emilio. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
Fil: Kneeteman, Maria Nelida. Universidad Nacional del Litoral. Instituto de Química Aplicada del Litoral. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Santa Fe. Instituto de Química Aplicada del Litoral.; Argentina
description In this study, we analyzed in a theoretical form the behavior of 2-nitrofuran and 3-nitrofuran acting as dienophilic electrophiles in polar cycloaddition reactions joint to different dienes. The reactivity and regioselectivity was discussed employing global and local reactivity indexes, respectively. The reaction mechanisms of these cycloadditions were compared through the transition state structures and energies calculated.
publishDate 2016
dc.date.none.fl_str_mv 2016-11
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/11336/71672
Cainelli, Mauro; Ormachea, Carla; Mancini, Pedro Maximo Emilio; Kneeteman, Maria Nelida; A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism; ScienceDomain international; International Journal of Pure and Applied Chemistry; 13; 1; 11-2016; 1-9
2231-3443
CONICET Digital
CONICET
url http://hdl.handle.net/11336/71672
identifier_str_mv Cainelli, Mauro; Ormachea, Carla; Mancini, Pedro Maximo Emilio; Kneeteman, Maria Nelida; A Theoretical Study of 2-nitrofuran vs 3-nitrofuran as Dienophilic Electrophile in Polar Cycloaddition Reaction: Comparison of the Reactivity and Reaction Mechanism; ScienceDomain international; International Journal of Pure and Applied Chemistry; 13; 1; 11-2016; 1-9
2231-3443
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/doi/10.9734/IRJPAC/2016/30222
info:eu-repo/semantics/altIdentifier/url/http://www.sciencedomain.org/abstract/17020
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 ScienceDomain international
publisher.none.fl_str_mv ScienceDomain international
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
_version_ 1843606201118490624
score 13.001348

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