A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ions
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Título
A DFT study of the reactivity indexes of ionic [4 + 2+] Diels-Alder cycloaddition to nitrilium and immonium ionsFecha de publicación
2011-02Editor
Bentham Science PublishersISSN
1570-1786; 1875-6255Cita bibliográfica
Letters in Organic Chemistry (Febr. 20119), vol. 8, no. 2, pp. 104-107Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/acceptedVersionPalabras clave / Materias
Resumen
The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrop ... [+]
The global electrophilicity index, defined within the conceptual density functional theory (DFT), was used to classify the dienes and dienophiles currently used in Diels-Alder reactions on a unique scale of electrophilicity. The index, obtained within the Kohn-Sham scheme, is based on the HOMO and LUMO energies. A systematic study of the global reactivity indexes of the reagents involved in formal [4 + 2+] Diels-Alder cycloaddition reactions of nitrilium and immonium ions with isoprene is presented [-]
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© 2011 Bentham Science Publishers
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