Computational study of the rate constants and free energies of intramolecular radical addition to substituted anilines

• Andreas Gansäuer,
• Meriam Seddiqzai,
• Tobias Dahmen,
• Rebecca Sure and
• Stefan Grimme

Beilstein J. Org. Chem. 2013, 9, 1620–1629, doi:10.3762/bjoc.9.185

• are normally underestimated (in particular for radical species) with semi-local GGAs. We conducted a DFT study using the above mentioned state-of-the-art quantum chemical methods which are applied successfully to various thermochemical problems in our group since several years. This well established

Recent developments in gold-catalyzed cycloaddition reactions

• Fernando López and
• José L. Mascareñas

Beilstein J. Org. Chem. 2011, 7, 1075–1094, doi:10.3762/bjoc.7.124

• subsequent elimination process on the resulting intermediate II accounts for the formation of the naphthyl ketone products 2, which were isolated in good yields. More recently, in 2004, Straub and coworkers reported a DFT study on these cycloadditions that led them to propose a modification of the