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Title: VUV Photoionization Study of the Formation of the Simplest Polycyclic Aromatic Hydrocarbon: Naphthalene (C 10H 8)

The formation of the simplest polycyclic aromatic hydrocarbon (PAH), naphthalene (C 10H 8), was explored in a high-temperature chemical reactor under combustion-like conditions in the phenyl (C 6H 5)-vinylacetylene (C 4H 4) 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 (C 10H 8 +) of molecules entrained in a molecular beam. The data fitting with PIE reference curves of naphthalene, 4-phenylvinylacetylene (C 6H 5CCC 2H 3), and trans-1-phenylvinylacetylene (C 6H 5CHCHCCH) 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.
Authors:
 [1] ; ORCiD logo [1] ; ORCiD logo [2] ;  [2] ;  [2] ;  [3] ;  [3] ;  [4] ; ORCiD logo [4] ; ORCiD logo [5]
  1. Univ. of Hawaii at Manoa, Honolulu, HI (United States)
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  3. Samara National Research Univ., Samara (Russia); Lebedev Physical Institute, Samara (Russia)
  4. Florida International Univ., Miami, FL (United States)
  5. Florida International Univ., Miami, FL (United States); Samara National Research Univ., Samara (Russia)
Publication Date:
Grant/Contract Number:
AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 9; Journal Issue: 10; Related Information: Copyright © 2018 American Chemical Society.; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Research Org:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1459406