Insight into Chemical Reactions from First-Principles Simulations: The Mechanism of the Gas-Phase Reaction of OH Radicals with Ketones
Author:
Affiliation:
1. Max-Planck-Institut für Festkörperforschung, Heisenbergstrasse 1, 70569 Stuttgart, Germany
2. Bayer AG, 51368 Leverkusen, Germany
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp980531y
Reference17 articles.
1. Flash photolysis resonance fluorescence investigation of the gas-phase reactions of hydroxyl radicals with a series of aliphatic ketones over the temperature range 240-440 K
2. A kinetic investigation of the gas-phase reactions of hydroxyl radicals with cyclic ketones and diones: mechanistic insights
3. Products of the gas-phase OH radical-initiated reactions of 4-methyl-2-pentanone and 2,6-dimethyl-4-heptanone
4. A structure-activity relationship for the estimation of rate constants for the gas-phase reactions of OH radicals with organic compounds
5. Estimation of gas-phase hydroxyl radical rate constants of oxygenated compounds based on molecular orbital calculations
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