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Título: The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
Autor: Mojica, Martha
Méndez, Francisco
Alonso Martín, Julio Alfonso
Año del Documento: 2016
Editorial: MDPI
Descripción: Producción Científica
Documento Fuente: Molecules, 2016, Vol. 21, p. 200: 1-12
Resumen: The 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 pristine
Materias (normalizadas): Hidrocarburos
ISSN: 1420-3049
Revisión por Pares: SI
DOI: 10.3390/molecules21020200
Patrocinador: Junta de Castilla y León (programa de apoyo a proyectos de investigación – Ref. VA050U14)
Version del Editor: http://www.mdpi.com/
Idioma: eng
URI: http://uvadoc.uva.es/handle/10324/21454
Derechos: info:eu-repo/semantics/openAccess
Aparece en las colecciones:DEP33 - Artículos de revista

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