Structural investigation of doubly-dehydrogenated pyrene cations
The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C\(_{16}\)H$_{10}$$^{.+}\(; Py\)^+\( and C\)_{16}\(H\)_{8}$$^{.+}\(; ddPy\)^+\() are presented. Infrared predissociation spectroscopy is employed to measure the vibrational spectrum of both species using...
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| creator | Panchagnula, Sanjana Bouwman, Jordy Rap, Daniël B Castellanos, Pablo Candian, Alessandra Mackie, Cameron Banhatti, Shreyak Brünken, Sandra Linnartz, Harold Alexander G G M Tielens |
| description | The vibrationally resolved spectra of the pyrene cation and doubly-dehydrogenated pyrene cation (C\(_{16}\)H$_{10}$$^{.+}\(; Py\)^+\( and C\)_{16}\(H\)_{8}$$^{.+}\(; ddPy\)^+\() are presented. Infrared predissociation spectroscopy is employed to measure the vibrational spectrum of both species using a cryogenically cooled 22-pole ion trap. The spectrum of Py\)^+\( allows a detailed comparison with harmonic and anharmonic density functional theory (DFT) calculated normal mode frequencies. The spectrum of ddPy\)^+\( is dominated by absorption features from two isomers (4,5-ddPy\)^+\( and 1,2-ddPy\)^+$) 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. |
| doi_str_mv | 10.48550/arxiv.2007.16156 |
| format | Article |
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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. 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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. 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Py\)^+\( and C\)_{16}\(H\)_{8}$$^{.+}\(; ddPy\)^+\() are presented. Infrared predissociation spectroscopy is employed to measure the vibrational spectrum of both species using a cryogenically cooled 22-pole ion trap. The spectrum of Py\)^+\( allows a detailed comparison with harmonic and anharmonic density functional theory (DFT) calculated normal mode frequencies. The spectrum of ddPy\)^+\( is dominated by absorption features from two isomers (4,5-ddPy\)^+\( and 1,2-ddPy\)^+$) 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.</abstract><cop>Ithaca</cop><pub>Cornell University Library, arXiv.org</pub><doi>10.48550/arxiv.2007.16156</doi><oa>free_for_read</oa></addata></record> |
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| subjects | Anharmonicity Cations Dehydrogenation Density functional theory Hydrogen atoms Interstellar Isomers Physics - Astrophysics of Galaxies Physics - Chemical Physics Physics - Instrumentation and Methods for Astrophysics Spectrum analysis |
| title | Structural investigation of doubly-dehydrogenated pyrene cations |
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