Computational study with DFT and kinetic models on the mechanism of photoinitiated aromatic perfluoroalkylations

Victor M. Fernández-Alvarez, Manuel Nappi, Paolo Melchiorre, Feliu Maseras

Research output: Contribution to journalArticleResearchpeer-review

51 Citations (Scopus)

Abstract

© 2015 American Chemical Society. A combination of DFT calculations and kinetic models is applied to fully elucidate the seemingly complex reactivity of α-cyano arylacetates toward metal-free photoinitiated aromatic perfluoroalkylation. The resulting mechanistic framework rationalizes the observed quantum yield as well as the differences in reactivity and/or selectivity of seemingly similar substrates. The use of a kinetic model for the chemical interpretation of the DFT-computed reaction constants is shown to be critical.
Original languageEnglish
Pages (from-to)2676-2679
JournalOrganic Letters
Volume17
Issue number11
DOIs
Publication statusPublished - 5 Jun 2015

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