Unbalanced strain-directed functionalization of carbon nanohorns: A theoretical investigation based on complementary methods

Theoretical calculations based on AM1, DFT and ONIOM methods have shown that preferential reactivity to cycloadditions at the conical-end of carbon nanohorns occurs. The unbalanced functionalization of carbon nanohorns is justified in terms of accumulated strain near the conical-end of carbon nanohorns as compared to sites extending from the tip.