Azide addition to Sc2@C66: favorable activity on unsaturated linear triquinanes and dramatic reactivity difference compared with the free C66 cage

Abstract

Density functional theory calculations on methyl azide additions to C₆₆ and Sc₂@C_2v(4059)-C₆₆ suggest that the best addition sites type E[5,6]-56 bond e2 and the new type D[5,6]-55 bond d for C₆₆ and type G[5,5]-66 bond g for Sc₂@C₆₆ are located on the unsaturated linear triquinane moieties.