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On the regioselectivity of the Diels–Alder cycloaddition to C60 in high spin states

Controlling the regioselectivity in the exohedral functionalization of fullerenes and endohedral metallofullerenes is essential to produce specific desired fullerene derivatives. In this work, using density functional theory (DFT) calculations, we show that the regioselectivity of the Diels–Alder (DA) cycloa

Authors:   Ouissam El Bakouri; Marc Garcia-Borràs; Rosa M. Girón; Salvatore Filippone; Nazario Martín; Miquel Solà
Journal:   Physical Chemistry Chemical Physics
Volume:   20
edition:   17
Pages:   11577
DOI:   10.1039/C7CP07965F
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  • Cycloaddition
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