Science and Technology Production
Book Chapter
Authorship
GABRIELA LEONOR BOROSKY
;
Laali, Kenneth K.
Date
2007
Publishing House and Editing Place
American Chemical Society
Book
Recent Developments in Carbocation and Onium Ion Chemistry
(pp. 329-363)
American Chemical Society
American Chemical Society
ISBN
978-0-8412-7414-3
Summary
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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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