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Pure Appl. Chem., 2012, Vol. 84, No. 4, pp. 1089-1100

Published online 2012-02-15

Bowl-to-bowl inversion of sumanene derivatives

Toru Amaya and Toshikazu Hirao*

Department of Applied Chemistry, Graduate School of Engineering, Osaka University, Yamada-oka, Suita, Osaka 565-0871, Japan

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 C3v 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.