Shock tube study of thermal rearrangement of 1,5-hexadiyne over wide temperature and pressure regime.

Journal Article · Thu Apr 22 04:00:00 EDT 2004 · J. Phys. Chem. A

DOI:https://doi.org/10.1021/jp037310z· OSTI ID:961500

Tranter, R S; Tang, W; Anderson, K B; Brezinsky, K

The pyrolysis of 1,5-hexadiyne has been studied in a high-pressure single pulse shock tube to investigate the mechanisms involved in the production of benzene from propargyl radicals. Analysis of the reaction products by gas chromatography and matrix isolation Fourier transform infrared spectroscopy has positively identified six linear C{sub 6}H{sub 6} species and two cyclic C{sub 6}H{sub 6} species. Of these species cis-1,3-hexadien-5-yne and trans-1,3-hexadiene-5-yne have been unambiguously identified for the first time and provide vital information concerning a low-temperature route to benzene that does not involve the formation of fulvene; however, the data also provide support for two high-temperature paths from propargyl radicals to benzene via fulvene. Thus experimental evidence has been gained that supports two different routes to benzene formation. The mechanisms and rate coefficients that have been obtained in this work are discussed.

• Research Organization: Argonne National Laboratory (ANL)
• Sponsoring Organization: SC; NSF
• DOE Contract Number: AC02-06CH11357
• OSTI ID: 961500
• Report Number(s): ANL/CHM/JA-48435
• Journal Information: J. Phys. Chem. A, Journal Name: J. Phys. Chem. A Journal Issue: 16 ; Apr. 22, 2004 Vol. 108; ISSN 1089-5639; ISSN JPCAFH
• Country of Publication: United States
• Language: ENGLISH

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BENZENE
GAS CHROMATOGRAPHY
MATRIX ISOLATION
PRESSURE RANGE MEGA PA 10-100
PRODUCTION
PROPARGYL RADICALS
PULSES
PYROLYSIS
SHOCK TUBES
SPECTROSCOPY
TEMPERATURE RANGE 0065-0273 K
TEMPERATURE RANGE 0400-1000 K