Journal
INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
Volume 378, Issue -, Pages 232-245Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.ijms.2014.08.025
Keywords
Combustion chemistry; Astrochemistry; Fulvene; Benzene; Polycyclic aromatic Hydrocarbons; Photoionization
Funding
- Office of Science, Office of Basic Energy Sciences of the U.S. Department of Energy [DE-ACO3-76SF0098]
- France Berkeley Fund
- Universite de Rennes 1
- France-Berkeley Fund
- Centre National d'Etudes Spatiales (CNES)
- Division of Chemical Sciences, Geosciences, and Biosciences
- Office of Basic Energy Sciences (BES)
- United States Department of Energy (DOE)
- Sandia Corporation, a Lockheed Martin Company, for the National Nuclear Security Administration [DE-AC04-94AL85000]
- Lawrence Berkeley National Laboratory [DE-AC02-05CH11231]
- DOE
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Products formed in the reaction of C2H radicals with 1,3-butadiene at 4 Torr and 298 K are probed using photoionization time-of-flight mass spectrometry. The reaction takes place in a slow-flow reactor, and products are ionized by tunable vacuum-ultraviolet light from the Advanced Light Source. The principal reaction channel involves addition of the radical to one of the unsaturated sites of 1,3-butadiene, followed by H-loss to give isomers of C6H6. The photoionization spectrum of the C6H6 product indicates that fulvene is formed with a branching fraction of (57 +/- 30)%. At least one more isomer is formed, which is likely to be one or more of 3,4-dimethylenecyclobut-1-ene, 3-methylene-1-penten-4-yne or 3-methyl-1,2-pentadien-4-yne. An experimental photoionization spectrum of 3,4-dimethylenecyclobut-1-ene and simulated photoionization spectra of 3-methylene-1-penten-4-yne and 3-methyl-1,2-pentadien-4-yne are used to fit the measured data and obtain maximum branching fractions of 74%, 24% and 31%, respectively, for these isomers. An upper limit of 45% is placed on the branching fraction for the sum of benzene and 1,3-hexadien-5-yne. The reactive potential energy surface is also investigated computationally. Minima and first-order saddle-points on several possible reaction pathways to fulvene +H and 3,4-dimethylenecyclobut-1-ene + H products are calculated. Published by Elsevier B.V.
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