Pure and Applied Chemistry

Abstract: Bowl-to-bowl inversion is one of the characteristic behaviors for some flexible open-end molecular bowls consisting of polycyclic aromatic hydrocarbons with benzene rings fused by imbedded five-membered rings (π bowls). This intriguing dynamics was studied with sumanene, which is the smallest C_3v symmetric fragment of fullerenes. In this article, our ongoing research on the bowl-to-bowl inversion of sumanene, its benzylic anion species, hexasubstituted derivatives, mononaphthosumanene, and [CpRu(η⁶-sumenene)]⁺ complex is summarized. Estimation based on density functional theory (DFT) calculation is also described.