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 five or six 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. The influence of the nature and size of alkali metal on stability and dynamics of such systems was clearly established. Increase of size of the metal (from Li+ to Na+, K+, Rb+, and Cs+) leads to substantial lowering of stability of sandwich-like aggregates and increasing of mobility of metal cations between two polyaromatic sheets. Changes in electronic structure of the aggregates can be easily monitored by values of 7Li-NMR chemical shift calculated for the central lithium cation, placed between two five-membered rings.

Highly-reduced corannulene: The influence of alkali metals on the structure and formation of aggregates

249th National Meeting (2015)

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