▎ 摘　　要

Theoretical studies of the vibrational frequencies of (C6nH6n)-H-2 (n = 2-12) coronenes, show that, despite full conjugation, delocalization and aromaticity, the stability of the planar geometry rapidly decreases with size. A switch to a nonplanar geometry can be expected at around n = 9-12; any larger gas-phase coronene, including graphene, should be nonplanar. When applied to coronenes, popular quantum chemical methods, including Hartree-Fock and density functional theory, are shown to produce anomalous imaginary frequencies suggesting unrealistic geometry distortions; this reveals a serious methodological problem in calculations on extended systems which needs to be resolved through further basis set development. (C) 2016 Elsevier B.V. All rights reserved.