Gas phase synthesis of the C40 nano bowl C40H10

Lotefa B. Tuli, Shane J. Goettl, Andrew M. Turner, A. Hasan Howlader, Patrick Hemberger (), Stanislaw F. Wnuk, Tianjian Guo, Alexander M. Mebel () and Ralf I. Kaiser ()
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Lotefa B. Tuli: Florida International University
Shane J. Goettl: University of Hawai’i at Mānoa
Andrew M. Turner: University of Hawai’i at Mānoa
A. Hasan Howlader: Florida International University
Patrick Hemberger: Paul Scherrer Insitute, CH-5232, Villigen PSI
Stanislaw F. Wnuk: Florida International University
Tianjian Guo: Tianjin University
Alexander M. Mebel: Florida International University
Ralf I. Kaiser: University of Hawai’i at Mānoa

Nature Communications, 2023, vol. 14, issue 1, 1-12

Abstract: Abstract Nanobowls represent vital molecular building blocks of end-capped nanotubes and fullerenes detected in combustion systems and in deep space such as toward the planetary nebula TC-1, but their fundamental formation mechanisms have remained elusive. By merging molecular beam experiments with electronic structure calculations, we reveal a complex chain of reactions initiated through the gas-phase preparation of benzocorannulene (C24H12) via ring annulation of the corannulenyl radical (C20H9•) by vinylacetylene (C4H4) as identified isomer-selectively in situ via photoionization efficiency curves and photoion mass-selected threshold photoelectron spectra. In silico studies provided compelling evidence that the benzannulation mechanism can be expanded to pentabenzocorannulene (C40H20) followed by successive cyclodehydrogenation to the C40 nanobowl (C40H10) – a fundamental building block of buckminsterfullerene (C60). This high-temperature pathway opens up isomer-selective routes to nanobowls via resonantly stabilized free-radical intermediates and ring annulation in circumstellar envelopes of carbon stars and planetary nebulae as their descendants eventually altering our insights of the complex chemistry of carbon in our Galaxy.

Date: 2023
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DOI: 10.1038/s41467-023-37058-y

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