Panchagnula, Sanjana ORCID: 0000-0002-7583-1672, Bouwman, Jordy, Rap, Daniel B., Castellanos, Pablo, Candian, Alessandra ORCID: 0000-0002-5431-4449, Mackie, Cameron, Banhatti, Shreyak, Brunken, Sandra ORCID: 0000-0001-7175-4828, Linnartz, Harold ORCID: 0000-0002-8322-3538 and Tielens, Alexander G. G. M. (2020). Structural investigation of doubly-dehydrogenated pyrene cations. Phys. Chem. Chem. Phys., 22 (38). S. 21651 - 21664. CAMBRIDGE: ROYAL SOC CHEMISTRY. ISSN 1463-9084

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Abstract

The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C16H10 center dot+; Py+ and C16H8 center dot+; 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.

Item Type: Journal Article
Creators:
CreatorsEmailORCIDORCID Put Code
Panchagnula, SanjanaUNSPECIFIEDorcid.org/0000-0002-7583-1672UNSPECIFIED
Bouwman, JordyUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Rap, Daniel B.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Castellanos, PabloUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Candian, AlessandraUNSPECIFIEDorcid.org/0000-0002-5431-4449UNSPECIFIED
Mackie, CameronUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Banhatti, ShreyakUNSPECIFIEDUNSPECIFIEDUNSPECIFIED
Brunken, SandraUNSPECIFIEDorcid.org/0000-0001-7175-4828UNSPECIFIED
Linnartz, HaroldUNSPECIFIEDorcid.org/0000-0002-8322-3538UNSPECIFIED
Tielens, Alexander G. G. M.UNSPECIFIEDUNSPECIFIEDUNSPECIFIED
URN: urn:nbn:de:hbz:38-315089
DOI: 10.1039/d0cp02272a
Journal or Publication Title: Phys. Chem. Chem. Phys.
Volume: 22
Number: 38
Page Range: S. 21651 - 21664
Date: 2020
Publisher: ROYAL SOC CHEMISTRY
Place of Publication: CAMBRIDGE
ISSN: 1463-9084
Language: English
Faculty: Unspecified
Divisions: Unspecified
Subjects: no entry
Uncontrolled Keywords:
KeywordsLanguage
POLYCYCLIC AROMATIC-HYDROCARBONS; SPECTROSCOPIC EVIDENCE; EMISSION BANDS; H-2 FORMATION; DISSOCIATION; SPECTRA; PHOTODISSOCIATION; IONIZATION; ENERGETICS; MATRIXMultiple languages
Chemistry, Physical; Physics, Atomic, Molecular & ChemicalMultiple languages
URI: http://kups.ub.uni-koeln.de/id/eprint/31508

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