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Photodissociation processes of Bisanthenquinone cation

Published online by Cambridge University Press:  04 September 2018

Tao Chen ,
Junfeng Zhen ,
Ying Wang ,
Harold Linnartz  and
Alexander G. G. M. Tielens
Tao Chen
Affiliation:
Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, 10691, Stockholm, Sweden Leiden University, Leiden Observatory, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands
Junfeng Zhen
Affiliation:
Leiden University, Leiden Observatory, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands Sackler Laboratory for Astrophysics, Leiden Observatory, University of Leiden, P.O. Box 9513, 2300 RA Leiden, The Netherlands email: [email protected]
Ying Wang
Affiliation:
Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of Technology, 10691, Stockholm, Sweden
Harold Linnartz
Affiliation:
Sackler Laboratory for Astrophysics, Leiden Observatory, University of Leiden, P.O. Box 9513, 2300 RA Leiden, The Netherlands email: [email protected]
Alexander G. G. M. Tielens
Affiliation:
Leiden University, Leiden Observatory, Niels Bohrweg 2, NL-2333 CA Leiden, Netherlands
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Abstract

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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.

Keywords

PAHmoleculephotodissociationquinonecarbonylTOF
Type
Contributed Papers
Information
Proceedings of the International Astronomical Union , Volume 13 , Symposium S332: Astrochemistry VII: Through the Cosmos from Galaxies to Planets , March 2017 , pp. 353 - 359
Copyright
Copyright © International Astronomical Union 2018 

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