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From planes to bowls: Photodissociation of the bisanthenequinone cation
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. Leiden Observatory, Leiden University, PO Box 9513, NL 2300 RA Leiden, The Netherlands.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2018 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 692, p. 298-303Article in journal (Refereed) Published
Abstract [en]

We present a combined experimental and theoretical study of the photodissociation of the bisanthenequinone (C28H12O2) cation, Bq+. The experiments show that, upon photolysis, the Bq+ cation does not dehydrogenate, but instead fragments through the sequential loss of the two neutral carbonyl groups, causing the formation of five-membered carbon cycles. Quantum chemical calculations confirm this Bq+ → [Bq - CO]+ → [Bq - 2CO]+ sequence as the energetically most favorable reaction pathway. For the first CO loss, a transition state with a barrier of ∼3.2 eV is found, substantially lower than the lowest calculated H loss dissociation pathway (∼4.9 eV). A similar situation applies for the second CO loss channel (∼3.8 eV vs. ∼4.7 eV), but where the first dissociation step does not strongly alter the planar PAH geometry, the second step transforms the molecule into a bowl-shaped one. 

Place, publisher, year, edition, pages
Elsevier B.V. , 2018. Vol. 692, p. 298-303
Keywords [en]
Bisanthenequinone, Dissociation, Hydrocarbon molecules, Carbon, Chemical reactions, Molecules, Photolysis, Positive ions, Quantum chemistry, Dissociation pathways, Quantum chemical calculations, Reaction pathways, Step transforms, Theoretical study, Transition state, Photodissociation
National Category
Physical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-223173DOI: 10.1016/j.cplett.2017.12.043ISI: 000424631100049Scopus ID: 2-s2.0-85039453265OAI: oai:DiVA.org:kth-223173DiVA, id: diva2:1186407
Note

Export Date: 13 February 2018; Article; CODEN: CHPLB; Correspondence Address: Chen, T.; Department of Theoretical Chemistry and Biology, School of Biotechnology, Royal Institute of TechnologySweden; email: chen@strw.leidenuniv.nl; Funding details: 2015-06501, VR, Vetenskapsrådet. QC 20180228

Available from: 2018-02-28 Created: 2018-02-28 Last updated: 2018-02-28Bibliographically approved

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