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Laboratory Photochemistry of Covalently Bonded Fluorene Clusters: Observation of an Interesting PAH Bowl-forming Mechanism
Univ Sci & Technol China, Dept Astron, CAS Key Lab Res Galaxies & Cosmol, Hefei 230026, Anhui, Peoples R China.;Univ Sci & Technol China, Sch Astron & Space Sci, Hefei 230026, Anhui, Peoples R China.;Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA..
Huanghe Sci & Technol Coll, Inst Nanostruct Funct Mat, Henan Prov Key Lab Nanocomposites & Applicat, Zhengzhou 450006, Henan, Peoples R China..
Univ Sci & Technol China, Dept Astron, CAS Key Lab Res Galaxies & Cosmol, Hefei 230026, Anhui, Peoples R China.;Univ Sci & Technol China, Sch Astron & Space Sci, Hefei 230026, Anhui, Peoples R China..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.
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2019 (English)In: Astrophysical Journal, ISSN 0004-637X, E-ISSN 1538-4357, Vol. 872, no 1, article id 38Article in journal (Refereed) Published
Abstract [en]

The fullerene C-60, one of the largest molecules identified in the interstellar medium (ISM), has been proposed to form top-down through the photochemical processing of large (more than 60 C atoms) polycyclic aromatic hydrocarbon (PAH) molecules. In this article, we focus on the opposite process, investigating the possibility that fullerenes form from small PAHs, in which bowl-forming plays a central role. We combine laboratory experiments and quantum chemical calculations to study the formation of larger PAHs from charged fluorene clusters. The experiments show that with visible laser irradiation, the fluorene dimer cation-[C13H9-C13H9](+)-and the fluorene trimer cation-[C13H9-C13H8-C13H9](+)-undergo photodehydrogenation and photoisomerization, resulting in bowl-structured aromatic cluster ions, C26H12+ and C39H20+, respectively. To study the details of this chemical process, we employ quantum chemistry that allows us to determine the structures of the newly formed cluster ions, to calculate the dissociation energies for hydrogen loss, and to derive the underlying reaction pathways. These results demonstrate that smaller PAH clusters (with less than 60 C atoms) can convert to larger bowled geometries that might act as building blocks for fullerenes, because the bowl-forming mechanism greatly facilitates the conversion from dehydrogenated PAHs to cages. Moreover, the bowl-forming induces a permanent dipole moment that-in principle-allows one to search for such species using radio astronomy.

Place, publisher, year, edition, pages
IOP PUBLISHING LTD , 2019. Vol. 872, no 1, article id 38
Keywords [en]
astrochemistry, ISM: molecules, methods: laboratory: molecular, molecular processes ultraviolet, ISM
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-247839DOI: 10.3847/1538-4357/aafe10ISI: 000460810800002Scopus ID: 2-s2.0-85062022618OAI: oai:DiVA.org:kth-247839DiVA, id: diva2:1299155
Note

QC 20190326

Available from: 2019-03-26 Created: 2019-03-26 Last updated: 2019-04-04Bibliographically approved

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