Issue 38, 2020

Structural investigation of doubly-dehydrogenated pyrene cations


The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C16H10˙+; Py+ and C16H8˙+; ddPy+) are presented. Infrared predissociation spectroscopy is employed to measure the vibrational spectrum of both species using a cryogenically cooled 22-pole ion trap. The spectrum of Py+ allows a detailed comparison with harmonic and anharmonic density functional theory (DFT) calculated normal mode frequencies. The spectrum of ddPy+ is dominated by absorption features from two isomers (4,5-ddPy+ and 1,2-ddPy+) with, at most, minor contributions from other isomers. These findings can be extended to explore the release of hydrogen from interstellar PAH species. Our results suggest that this process favours the loss of adjacent hydrogen atoms.

Graphical abstract: Structural investigation of doubly-dehydrogenated pyrene cations

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Article information

Article type
28 Apr 2020
25 Jul 2020
First published
27 Jul 2020
This article is Open Access
Creative Commons BY license

Phys. Chem. Chem. Phys., 2020,22, 21651-21663

Structural investigation of doubly-dehydrogenated pyrene cations

S. Panchagnula, J. Bouwman, D. B. Rap, P. Castellanos, A. Candian, C. Mackie, S. Banhatti, S. Brünken, H. Linnartz and A. G. G. M. Tielens, Phys. Chem. Chem. Phys., 2020, 22, 21651 DOI: 10.1039/D0CP02272A

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