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Chain Formation during Hydrogen Loss and Reconstruction in Non-Planar Polyaromatic Hydrocarbons

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Submitted:

13 May 2022

Posted:

16 May 2022

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Abstract
We explore the importance of curvature in carbonaceaous species transformation and stability, using laser-induced vaporisation to evaporate and ionise a source of curved polyaromatic hydrocarbons: carbon nanobelts. Collision impacts between species cause mass loss and the resultant ions are catalogued via mass-spectrometry. To interpret the mass spectra, we perform a series of “in-silico” simulated systematic hydrogen-loss studies using density functional theory (DFT) modelling, sequentially removing hydrogen atoms using thermodynamic stability as a selection for subsequent dehydrogenation. In an initial sequence of H2 removal, the rings are maintained through stable carbyne chain and pentagon-chain formation, giving rise to circular strained dehydrobenzoannulene species. The chains subsequently break, releasing CH and C2. While theoretical closed-cage routes are identified, they are not observed experimentally. The results can serve as a useful guide to high-energy impact conditions observed in some astrochemical environments.
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Subject: Chemistry and Materials Science  -   Physical Chemistry
Copyright: This open access article is published under a Creative Commons CC BY 4.0 license, which permit the free download, distribution, and reuse, provided that the author and preprint are cited in any reuse.
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