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Insight into Chemical Reactions from First-Principles Simulations: The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones

โœ Scribed by Frank, Irmgard; Parrinello, Michele; Klamt, Andreas

Book ID
118249273
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
102 KB
Volume
102
Category
Article
ISSN
1089-5639

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Formation of 3-Methylfuran from the gas-
Formation of 3-Methylfuran from the gas-phase reaction of OH radicals with isoprene and the rate constant for its reaction with the OH radical
โœ Roger Atkinson; Sara M. Aschmann; Ernesto C. Tuazon; Janet Arey; Barbara Zielins ๐Ÿ“‚ Article ๐Ÿ“… 1989 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 590 KB

3-Methylfuran has been identified as a product of the gas-phase reaction of the OH radical with isoprene, and under simulated atmospheric conditions a formation yield of 0.044 -t 0.006 was determined. In an analogous manner, the OH radical reaction with 1,3-butadiene formed furan with a yield of 0.0