Corannulene is considered as the building block of fullerenes (C60, C70) detected in planetary nebulae and carbonaceous chondrites. Here we demonstrated via ab initio investigation that corannulene can be synthesized in the gas phase through the reaction of benzo[ghi]fluoranthen-5-yl (C18H9.) radical with acetylene (C2H2) in mimicking conditions in carbon-rich circumstellar envelopes which has been proven by molecular beams experiment. This is a reaction class in which a polycyclic aromatic hydrocarbon (PAH) radical undergoes ring expansion while simultaneously forming an out-of-plane carbon backbone central to 3D nanostructures such as buckybowls and buckyballs. These fundamental reaction mechanisms is critical to get an understanding of the origin and evolution of the molecular universe and, in particular, of carbon in our galaxy.

Theoretical study of formation mechanism of corannulene – a molecular building block of fullerenes

ACS Spring 2022

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