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Investigating the importance of edge-structure in the loss of H/H 2 of PAH cations: the case of dibenzopyrene isomers.

We present a detailed study of the main dehydrogenation processes of two dibenzopyrene cation (C24 H14 + ) isomers, namely dibenzo(a,e)pyrene (AE+ ) and dibenzo(a,l)pyrene (AL+ ). First, action spectroscopy under VUV photons was performed using synchrotron radiation in the 8-20 eV range. We observed lower dissociation thresholds for the non-planar molecule (AL+ ) than for the planar one (AE+ ) for the main dissociation pathways: H and 2H/H2 loss. In order to rationalize the experimental results, dissociation paths were investigated by means of density functional theory calculations. In the case of H loss, which is the dominant channel at the lowest energies, the observed difference between the two isomers can be explained by the presence in AL+ of two C-H bonds with considerably lower adiabatic dissociation energies. In both isomers the 2H/H2 loss channels are observed only at about 1 eV higher than H loss. We suggest that this is due to the propensity of bay H atoms to easily form H2 . In addition, in the case of AL+ , we cannot exclude a competition between 2H and H2 channels. In particular, the formation of a stable dissociation product with a five-membered ring could account for the low energy sequential loss of 2 hydrogens. This work shows the potential role of non-compact PAHs containing bay regions in the production of H2 in space.

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