VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C10H8)

Zhao, Long; Kaiser, Ralf I.; Xu, Bo; Ablikim, Utuq; Ahmed, Musahid; Zagidullin, Marsel V.; Azyazov, Valeriy N.; Howlader, A. Hasan; Wnuk, Stanislaw F.; Mebel, Alexander M.

doi:10.1021/acs.jpclett.8b01020

Title: VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C₁₀H₈)

Journal Article · Wed May 02 00:00:00 EDT 2018 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.8b01020· OSTI ID:1603087

Zhao, Long ^[1];

^[1];

^[2]; Ablikim, Utuq ^[2]; Ahmed, Musahid ^[2]; Zagidullin, Marsel V. ^[3]; Azyazov, Valeriy N. ^[3]; Howlader, A. Hasan ^[4];

^[4];

^[5]

Univ. of Hawaii at Manoa, Honolulu, HI (United States). Dept. of Chemistry
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Chemical Sciences Div.
Samara National Research Univ., Samara (Russian Federation); Lebedev Physical Institute, Samara (Russian Federation)
Florida International Univ., Miami, FL (United States). Dept of Chemistry and Biochemistry
Florida International Univ., Miami, FL (United States). Dept of Chemistry and Biochemistry; Samara National Research Univ., Samara (Russian Federation)

The formation of the simplest polycyclic aromatic hydrocarbon (PAH), naphthalene (C₁₀H₈), was explored in a high-temperature chemical reactor under combustion-like conditions in the phenyl (C₆H₅)-vinylacetylene (C₄H₄) system. The products were probed utilizing tunable vacuum ultraviolet light by scanning the photoionization efficiency (PIE) curve at a mass-to-charge m/z = 128 (C₁₀H₈⁺) of molecules entrained in a molecular beam. The data fitting with PIE reference curves of naphthalene, 4-phenylvinylacetylene (C₆H₅CCC₂H₃), and trans-1-phenylvinylacetylene (C₆H₅CHCHCCH) indicates that the isomers were generated with branching ratios of 43.5±9.0: 6.5±1.0: 50.0±10.0%. Kinetics simulations agree nicely with the experimental findings with naphthalene synthesized via the hydrogen abstraction-vinylacetylene addition (HAVA) pathway and through hydrogen-assisted isomerization of phenylvinylacetylenes. In conclusion, the HAVA route to naphthalene at elevated temperatures represents an alternative pathway to the hydrogen abstraction-acetylene addition (HACA) forming naphthalene in flames and circumstellar envelopes, whereas in cold molecular clouds, HAVA synthesizes naphthalene via a barrierless bimolecular route.

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Research Organization:: Univ. of Hawaii at Manoa, Honolulu, HI (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-03ER15411; AC02-05CH11231

OSTI ID:: 1603087

Alternate ID(s):: OSTI ID: 1459406

Journal Information:: Journal of Physical Chemistry Letters, Vol. 9, Issue 10; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 49 works

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Title: VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C₁₀H₈)