DFT Studies on the Allylation of Styrene Oxide Catalyzed by Indium Nanoparticles (InNPs)

L. ROSSI FERNÁNDEZ; R. GETTE; G. RADIVOY; V. DORN

Basilea

Congreso; 26th ECSOC; 2022

MDPI

Allyl–indium species are known to smoothly react with electrophiles as epoxides. The intrinsic tension of these cyclic systems makes them very reactive starting materials, giving accessto more complex products through regioselective ring-opening. In this work, indium nanoparticles(InNPs) were prepared by fast reduction of indium(III) chloride with lithium sand and a catalyticamount of 4,4’-di-tert-butylbiphenyl. InNPs were employed as catalysts for the ring-opening allylationreaction of styrene oxide with allyl or prenyl bromide. All the possible reaction paths for theformation of the different alcohols were modeled by applying DFT calculations, achieving a goodcorrelation between the experimental and computational results.