▎ 摘　　要

[7]Circulene (C28H14) is the smallest saddle-shaped [n]circulene with negative Gaussian curvature. The elec-tronic properties of highly curved pi-systems change upon planarization, and therefore the induced planarization of these systems has attracted considerable attention in recent years. Here we use dispersion-corrected density functional theory (DFT) calculations (at the PW6B95-D4/def2-QZVP level) to show that the highly nonplanar [7] circulene adopts a completely planar equilibrium structure upon adsorption on a nanographene (modeled as C96H24). This planarization is rooted in strong dispersion and electrostatic interactions between the [7]circulene and C96H24 (est. as oEe,int = 166.9 kJ mol-1), which are significantly stronger than the planarization energy of the free [7]circulene (est. as oEe,planar = 40.0 kJ mol-1). Upon planarization, the magnetic nature of [7]cir-culene changes from nonaromatic to antiaromatic. Thus, this graphene-induced planarization provides a novel approach for a reversible nonaromatic/antiaromatic molecular switch.