Activation of the Unreactive Bond in C₇₀ Fullerene toward Diels‐Alder Reaction by Encapsulation of a Lithium Atom

Diels‐Alder cycloaddition reaction is useful for generation of covalent derivatives of fullerenes. Diels‐Alder reactions of C 70 and dienes usually take place at the carbon‐carbon bond that has a short bond length in C 70 , while the bonds with long lengths are generally unreactive. In this paper, we investigated the reactivities of Li + @C 70 and Li@C 70 toward Diels‐Alder reactions with cyclohexadiene by means of density functional theory...