Journal
CHEMPHYSCHEM
Volume 19, Issue 23, Pages 3211-3218Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.201800846
Keywords
carbocations; density functional theory; IR spectroscopy; mass spectrometry; structure elucidation
Funding
- Netherlands Organisation for Scientific Research (Nederlandse Organisatie voor Wetenschappelijk Onderzoek, NWO) [722.013.014, 723.016.006]
- NWO [724.011.002]
- Dutch Astrochemistry Network grant [648.000.030]
- NWO Exacte Wetenschappen (Physical Sciences) [16327, 16638]
- European-Union MSCA-ITN network EUROPAH [722346]
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A structural characterization of the products formed in the dissociative electron ionization of adamantane (C10H16) is presented. Molecular structures of product ions are suggested based on multiple-photon dissociation spectroscopy using the Free Electron Laser for Infrared eXperiments (FELIX) in combination with quantum-chemical calculations. Product ions are individually isolated in an ion trap tandem mass spectrometer and their action IR spectra are recorded. Atomic hydrogen loss from adamantane yields the 1-adamantyl isomer. The IR spectrum of the C8H11+ product ion is best reproduced by computed spectra of 2- and 4-protonated meta-xylene and ortho- and para-protonated ethylbenzenes. The spectrum of the product ion at m/z 93 suggests that it is composed of a mixture of ortho-protonated toluene, para-protonated toluene and 1,2-dihydrotropylium, while the spectrum of the m/z 79 ion is consistent with the benzenium ion. This study thus suggests that adamantane is efficiently converted into aromatic species and astrophysical implications for the interstellar medium are highlighted.
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