Producción CyT
Capítulo de Libro
Autoría
GABRIELA LEONOR BOROSKY
;
Laali, Kenneth K.
Fecha
2007
Editorial y Lugar de Edición
American Chemical Society
Libro
Recent Developments in Carbocation and Onium Ion Chemistry
(pp. 329-363)
American Chemical Society
American Chemical Society
ISBN
978-0-8412-7414-3
Resumen
Información suministrada por el agente en
SIGEVA
Model computational studies aimed at understanding structure-reactivity relationships and substituent effects on carbocation stability for aza-PAHs derivatives were performed by density functional theory (DFT). Comparisons were made with the biological activity data when available. Protonation of the epoxides and diol epoxides, and subsequent epoxide ring opening reactions were analyzed for several families of compounds. Bay-region carbocations were formed via the O-protonated epoxides in barri...
Model computational studies aimed at understanding structure-reactivity relationships and substituent effects on carbocation stability for aza-PAHs derivatives were performed by density functional theory (DFT). Comparisons were made with the biological activity data when available. Protonation of the epoxides and diol epoxides, and subsequent epoxide ring opening reactions were analyzed for several families of compounds. Bay-region carbocations were formed via the O-protonated epoxides in barrierless processes. Relative carbocation stabilities were determined in the gas phase and in water as solvent (by the PCM method).
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