Recent experimental achievements in chemistry of reduced corannulene (C20H10, the smallest buckybowl) revealed a tendency of highly reduced curved polyaromatic molecules to form sandwich-like aggregates. The latter contain alkali metals as �glue� between two bowls in their convex-convex orientation and show remarkable stability in solution. The electronic structure of these systems was investigated in detail in the present study with help of modern tools of quantum chemistry. First, we have studied the electronic structure and energetics of the simplest member of the series, in which five sites between two bowls (in-between 6-memered rings) are occupied by only lithium cations. The lithium cations carry almost unchanged positive charge +1, indicating non-participation in coupling with polyaromatic systems. The same was found for systems with other alkali metals. The influence of the metal center on the coupling between bowls as well as on the formation of sandwich-like structure was studied in detail.

Sandwich-like aggregates of highly-reduced corannulene: Theoretical study of their formation and electronic structure

247th National Meeting (2014)

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