Bowl-shaped carbon skeletons under tensile stress: quantum mechanochemistry of corannulene

Abstract

The present work introduces the mechanochemistry of corannulene under in-plane stress. External force explicitly included (EFEI) DFT calculations reveal that the properties of corannulene, including the curvature and flattening process, the electronic structures, the dynamic concave–convex flipping, and the curved-π host–guest interactions, are monitored by the applied external force and the bowl effects of buckybowls can be controlled as desired, which cannot be achieved by traditional chemical approaches.