Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones

The contribution to the energy barrier of a series of tethers in transannular cycloadditions of cycloalkenes with hydrazones has been computationally studied by using DFT. The Houk's distortion model has been employed to evaluate the influence of the tether in the cycloaddition reaction. That m...

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Autores: Pedrón, Manuel, Sendra, Jana, Ginés, Irene, Tejero, Tomás, Vicario, Jose L, Merino, Pedro
Tipo de recurso: artículo
Estado:Versión publicada
Fecha de publicación:2023
País:España
Institución:Universidad de Zaragoza
Repositorio:Zaguán. Repositorio Digital de la Universidad de Zaragoza
OAI Identifier:oai:zaguan.unizar.es:126479
Acceso en línea:http://zaguan.unizar.es/record/126479
Access Level:acceso abierto
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spelling Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazonesPedrón, ManuelSendra, JanaGinés, IreneTejero, TomásVicario, Jose LMerino, PedroThe contribution to the energy barrier of a series of tethers in transannular cycloadditions of cycloalkenes with hydrazones has been computationally studied by using DFT. The Houk's distortion model has been employed to evaluate the influence of the tether in the cycloaddition reaction. That model has been extended to determine the contribution of each tether and, more importantly, the effect exerted between them. In addition to the distortion induced by the tethers, the entropy effects caused by them has also been studied. The analysis of the evolution of the electron localization function along the reaction revealed the highly concerted character of the reaction.2023info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionapplication/pdfhttp://zaguan.unizar.es/record/126479reponame:Zaguán. Repositorio Digital de la Universidad de Zaragozainstname:Universidad de ZaragozaInglésinfo:eu-repo/grantAgreement/ES/DGA/E34-20Rinfo:eu-repo/grantAgreement/ES/MICINN/PID2019-104090RB-100info:eu-repo/grantAgreement/ES/MICIU-FEDER/PID2020-118422GB-I00info:eu-repo/grantAgreement/ES/MINECO-FEDER/CTQ2016-76155-Rinfo:eu-repo/semantics/openAccessoai:zaguan.unizar.es:1264792026-05-29T13:59:51Z
dc.title.none.fl_str_mv Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
title Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
spellingShingle Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
Pedrón, Manuel
title_short Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
title_full Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
title_fullStr Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
title_full_unstemmed Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
title_sort Computational studies of Brønsted acid-catalyzed transannular cycloadditions of cycloalkenone hydrazones
dc.creator.none.fl_str_mv Pedrón, Manuel
Sendra, Jana
Ginés, Irene
Tejero, Tomás
Vicario, Jose L
Merino, Pedro
author Pedrón, Manuel
author_facet Pedrón, Manuel
Sendra, Jana
Ginés, Irene
Tejero, Tomás
Vicario, Jose L
Merino, Pedro
author_role author
author2 Sendra, Jana
Ginés, Irene
Tejero, Tomás
Vicario, Jose L
Merino, Pedro
author2_role author
author
author
author
author
description The contribution to the energy barrier of a series of tethers in transannular cycloadditions of cycloalkenes with hydrazones has been computationally studied by using DFT. The Houk's distortion model has been employed to evaluate the influence of the tether in the cycloaddition reaction. That model has been extended to determine the contribution of each tether and, more importantly, the effect exerted between them. In addition to the distortion induced by the tethers, the entropy effects caused by them has also been studied. The analysis of the evolution of the electron localization function along the reaction revealed the highly concerted character of the reaction.
publishDate 2023
dc.date.none.fl_str_mv 2023
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://zaguan.unizar.es/record/126479
url http://zaguan.unizar.es/record/126479
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv info:eu-repo/grantAgreement/ES/DGA/E34-20R
info:eu-repo/grantAgreement/ES/MICINN/PID2019-104090RB-100
info:eu-repo/grantAgreement/ES/MICIU-FEDER/PID2020-118422GB-I00
info:eu-repo/grantAgreement/ES/MINECO-FEDER/CTQ2016-76155-R
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv application/pdf
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dc.source.none.fl_str_mv reponame:Zaguán. Repositorio Digital de la Universidad de Zaragoza
instname:Universidad de Zaragoza
instname_str Universidad de Zaragoza
reponame_str Zaguán. Repositorio Digital de la Universidad de Zaragoza
collection Zaguán. Repositorio Digital de la Universidad de Zaragoza
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