The sequence to hydrogenate coronene cations: A journey guided by magic numbers

Abstract

The understanding of hydrogen attachment to carbonaceous surfaces is essential to a wide variety of research fields and technologies such as hydrogen storage for transportation, precise localization of hydrogen in electronic devices and the formation of cosmic H2. For coronene cations as prototypical Polycyclic Aromatic Hydrocarbon (PAH) molecules, the existence of magic numbers upon hydrogenation was uncovered experimentally. Quantum chemistry calculations show that hydrogenation follows a site-specific sequence leading to the appearance of cations having 5, 11, or 17 hydrogen atoms attached, exactly the magic numbers found in the experiments. For these closed-shell cations, further hydrogenation requires appreciable structural changes associated with a high transition barrier. Controlling specific hydrogenation pathways would provide the possibility to tune the location of hydrogen attachment and the stability of the system. The sequence to hydrogenate PAHs, leading to PAHs with magic numbers of H atoms attached, provides clues to understand that carbon in space is mostly aromatic and partially aliphatic in PAHs. PAH hydrogenation is fundamental to assess the contribution of PAHs to the formation of cosmic H2.

Published in Scientific reports from Nature publishing group

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Cited by in corpus (7)

• Discovery of the 7-ring PAH Cyanocoronene (C${}_{24}$H${}_{11}$CN) in GOTHAM Observations of TMC-1
• Photo-stability of super-hydrogenated PAHs determined by action spectroscopy experiments
• Photolysis-induced scrambling of PAHs as a mechanism for deuterium storage
• Hydrogenated pyrene: Statistical single-carbon loss below the knockout threshold
• Circumplanetary disk ices II. Composition
• Formation of methane and cyclohexane through the hydrogenation of toluene
• CO desorption from interstellar icy grains induced by IR excitation of superhydrogenated PAHs