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Photodissociation processes of Bisanthenquinone cation
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
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2017 (English)In: Proceedings of the International Astronomical Union, ISSN 1743-9213, no S332, p. 353-359Article in journal (Refereed) Published
Abstract [en]

A systematic study, using ion trap time-of-flight mass spectrometry, is presented for the photo-dissociation processes of Bisanthenquinone (Bq) cations, C28H12O2+, a ketone substituted Polycyclic Aromatic Hydrocarbon (PAH). The Bq cation fragments through sequential loss of the two neutral carbonyl (CO) units upon laser (626nm) irradiation, resulting in a PAH-like derivative C26H12+. Upon further irradiation, C26H12+ exhibits both stepwise dehydrogenation and C2/C2H2 loss fragmentation channels. Quantum chemistry calculations reveal a detailed picture for the first CO-loss, which involves a transition state with a barrier of ∼ 3.4 eV, which is lower than the energy required for the lowest H-loss pathway (∼ 5.0 eV). The barrier for the second CO-loss is higher (∼ 4.9 eV). The subsequent loss of this unit changes the Bq geometry from a planar to a bent one. It is concluded that the photodissociation mechanism of the substituted PAH cations studied here is site selective in the substituted subunit. This work also shows that an acetone substituted PAH cation is not photo-stable upon irradiation. 

Place, publisher, year, edition, pages
Cambridge University Press , 2017. no S332, p. 353-359
Keywords [en]
carbonyl, molecule, PAH, photodissociation, quinone, TOF
National Category
Astronomy, Astrophysics and Cosmology
Identifiers
URN: urn:nbn:se:kth:diva-236844DOI: 10.1017/S1743921317007864Scopus ID: 2-s2.0-85052742768OAI: oai:DiVA.org:kth-236844DiVA, id: diva2:1273230
Note

QC 20181220

Available from: 2018-12-20 Created: 2018-12-20 Last updated: 2019-08-27Bibliographically approved

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