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The synthesis and characterization of a family of [60]fullerocurcuminoids obtained via Bingel reactions is reported. The new C 60 derivatives include curcumin and curcuminoids with a variety of end groups. Preliminary biological experiments show the potential activity of the compound containing a curcumin addend, which exhibits moderate anti-HIV-1 and radical scavenger properties, but no anti-cancer activity. In addition, the new fullerocurcuminoids exhibit HOMO/LUMO energy levels that are reasonably matched with those of perovskites and when they were tested in perovskite solar cells (PSCs) as the electron transporting material (ETM), photoconversion efficiencies ranging from 14.04–14.95% were obtained, whereas a value of 16.23% was obtained for [6,6]-phenyl-C 61 -butyric acid methyl ester ( PC61BM ) based devices.more » « less
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Abstract In this work, the Bingel–Hirsch addition of diethylbromomalonate to all non‐equivalent bonds of Sc3N@
D3h ‐C78was studied using density functional theory calculations. The regioselectivities observed computationally allowed the proposal of a set of rules, the predictive aromaticity criteria (PAC), to identify the most reactive bonds of a given endohedral metallofullerene based on a simple evaluation of the cage structure. The predictions based on the PAC are fully confirmed by both the computational and experimental exploration of the Bingel–Hirsch reaction of Sc3N@D5h ‐C80,thus indicating that these rules are rather general and applicable to other isolated pentagon rule endohedral metallofullerenes.
