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

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-pi 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.

Automated summary

This study investigates the effect of in-plane stress on the mechanochemistry of corannulene. External force explicitly included (EFEI) DFT calculations reveal that the properties of corannulene, such as curvature and flattening process, electronic structures, dynamic concave-convex flipping, and curved-pi host-guest interactions, can be controlled by the applied external force and the bowl effects of buckybowls can be manipulated as desired, providing a novel approach beyond traditional chemical methods.