RT info:eu-repo/semantics/article
T1 The Diels-Adler cycloaddition reaction of substituted hemifullerenes with 1-3 butadiene: Effect of electron-donating and electron- withdrawing substituents
A1 Mojica, Martha
A1 Méndez, Francisco
A1 Alonso Martín, Julio Alfonso
K1 Hidrocarburos
AB 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
PB MDPI
SN 1420-3049
YR 2016
FD 2016
LK http://uvadoc.uva.es/handle/10324/21454
UL http://uvadoc.uva.es/handle/10324/21454
LA eng
NO Molecules, 2016, Vol. 21, p. 200: 1-12
NO Producción Científica
DS UVaDOC
RD 08-ago-2024