The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents

Producción Científica

Detalhes bibliográficos
Autores: Mojica, Martha, Méndez, Francisco, Alonso Martín, Julio Alfonso
Tipo de documento: artigo
Data de publicação:2016
País:España
Recursos:Universidad de Valladolid
Repositório:UVaDOC. Repositorio Documental de la Universidad de Valladolid
OAI Identifier:oai:uvadoc.uva.es:10324/21454
Acesso em linha:https://doi.org/10.3390/molecules21020200
http://uvadoc.uva.es/handle/10324/21454
Access Level:Acceso aberto
Palavra-chave:Hidrocarburos
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spelling The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituentsMojica, MarthaMéndez, FranciscoAlonso Martín, Julio AlfonsoHidrocarburosProducción CientíficaThe Diels-Alder (DA) reaction provides an attractive route to increase the number of six member rings in substituted Polycyclic Aromatic Hydrocarbons (PAHs). The density functional theory (DFT) B3LYP method has been used in this work to inquire if the substitution of H over the edge of triindenetriphenylene (pristine hemifullerene 1) and pentacyclopentacorannulene (pristine hemifullerene 2), could improve the DA cycloaddition reaction with 1,3-butadiene. The substituents tested include electron-donating (NH2, OMe, OH, Me, i-Pr) and electron-withdrawing groups(F, COOH, CF3, CHO, CN, NO2). The electronic, kinetic and thermodynamic parameters of the DA reactions of the substituted hemifullerenes with 1,3-butadiene have been analyzed. The most promising results were obtained for the NO2 substituent; the activation energy barriers for reactions using this substituent were lower than the barriers for the pristineJunta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA050U14)MDPI2016info:eu-repo/semantics/articleapplication/pdfhttps://doi.org/10.3390/molecules21020200http://uvadoc.uva.es/handle/10324/21454reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolidinstname:Universidad de ValladolidIngléshttp://www.mdpi.com/info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-nd/4.0/oai:uvadoc.uva.es:10324/214542026-06-13T12:44:47Z
dc.title.none.fl_str_mv The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
title The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
spellingShingle The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
Mojica, Martha
Hidrocarburos
title_short The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
title_full The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
title_fullStr The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
title_full_unstemmed The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
title_sort The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
dc.creator.none.fl_str_mv Mojica, Martha
Méndez, Francisco
Alonso Martín, Julio Alfonso
author Mojica, Martha
author_facet Mojica, Martha
Méndez, Francisco
Alonso Martín, Julio Alfonso
author_role author
author2 Méndez, Francisco
Alonso Martín, Julio Alfonso
author2_role author
author
dc.subject.none.fl_str_mv Hidrocarburos
topic Hidrocarburos
description Producción Científica
publishDate 2016
dc.date.none.fl_str_mv 2016
dc.type.none.fl_str_mv info:eu-repo/semantics/article
format article
dc.identifier.none.fl_str_mv https://doi.org/10.3390/molecules21020200
http://uvadoc.uva.es/handle/10324/21454
url https://doi.org/10.3390/molecules21020200
http://uvadoc.uva.es/handle/10324/21454
dc.language.none.fl_str_mv Inglés
language_invalid_str_mv Inglés
dc.relation.none.fl_str_mv http://www.mdpi.com/
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-nd/4.0/
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-nd/4.0/
dc.format.none.fl_str_mv application/pdf
dc.publisher.none.fl_str_mv MDPI
publisher.none.fl_str_mv MDPI
dc.source.none.fl_str_mv reponame:UVaDOC. Repositorio Documental de la Universidad de Valladolid
instname:Universidad de Valladolid
instname_str Universidad de Valladolid
reponame_str UVaDOC. Repositorio Documental de la Universidad de Valladolid
collection UVaDOC. Repositorio Documental de la Universidad de Valladolid
repository.name.fl_str_mv
repository.mail.fl_str_mv
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score 15,301603

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