Universität zu Köln

Jusko, Pavol, Simon, Aude ORCID: 0000-0002-2315-9490, Wenzel, Gabi ORCID: 0000-0002-0332-2641, Brunken, Sandra ORCID: 0000-0001-7175-4828, Schlemmer, Stephan ORCID: 0000-0002-1421-7281 and Joblin, Christine (2018). Identification of the fragment of the 1-methylpyrene cation by mid-IR spectroscopy. Chem. Phys. Lett., 698. S. 206 - 211. AMSTERDAM: ELSEVIER SCIENCE BV. ISSN 1873-4448

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Abstract

The fragment of the 1-methylpyrene cation, C17H11+, is expected to exist in two isomeric forms, 1-pyrenemethylium PyrCH(2)(+) and the tropylium containing species PyrC(7)(+). We measured the infrared (IR) action spectrum of cold C17H11+ tagged with Ne using a cryogenic ion trap instrument coupled to the FELIX laser. Comparison of the experimental data with density functional theory calculations allows us to identify the PyrCH(2)(+) isomer in our experiments. The IR Multi-Photon Dissociation spectrum was also recorded following the C2H2 loss channel. Its analysis suggests combined effects of anharmonicity and isomerisation while heating the trapped ions, as shown by molecular dynamics simulations. (C) 2018 Elsevier B.V. All rights reserved.

Item Type:	Journal Article
Creators:	Creators Email ORCID ORCID Put Code Jusko, Pavol UNSPECIFIED UNSPECIFIED UNSPECIFIED Simon, Aude UNSPECIFIED orcid.org/0000-0002-2315-9490 UNSPECIFIED Wenzel, Gabi UNSPECIFIED orcid.org/0000-0002-0332-2641 UNSPECIFIED Brunken, Sandra UNSPECIFIED orcid.org/0000-0001-7175-4828 UNSPECIFIED Schlemmer, Stephan UNSPECIFIED orcid.org/0000-0002-1421-7281 UNSPECIFIED Joblin, Christine UNSPECIFIED UNSPECIFIED UNSPECIFIED
URN:	urn:nbn:de:hbz:38-189257
DOI:	10.1016/j.cplett.2018.03.028
Journal or Publication Title:	Chem. Phys. Lett.
Volume:	698
Page Range:	S. 206 - 211
Date:	2018
Publisher:	ELSEVIER SCIENCE BV
Place of Publication:	AMSTERDAM
ISSN:	1873-4448
Language:	English
Faculty:	Faculty of Mathematics and Natural Sciences
Divisions:	Faculty of Mathematics and Natural Sciences > Department of Physics > Institute of Physics I
Subjects:	no entry
Uncontrolled Keywords:	Keywords Language INFRARED-SPECTROSCOPY; HYDROCARBONS; PATHWAYS; SPECTRA Multiple languages Chemistry, Physical; Physics, Atomic, Molecular & Chemical Multiple languages
Refereed:	Yes
URI:	http://kups.ub.uni-koeln.de/id/eprint/18925