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The reaction between propene and hydroxyl.
Judit Zádor1, Ahren W Jasper, James A Miller
1Combustion Research Facility, Sandia National Laboratories, MS 9055, Livermore, CA 94551-0969, USA. jzador@sandia.gov
This study calculates reaction rates for C3H7O, finding excellent agreement with experiments. Allyl radical formation is the primary pathway at high temperatures, with vinyl alcohol branching below 5% above 1000 K.
Area of Science:
- Chemical Kinetics
- Theoretical Chemistry
- Computational Chemistry
Background:
- Understanding the C3H7O potential energy surface is crucial for combustion and atmospheric chemistry.
- Accurate rate coefficients are needed for modeling complex reaction systems.
Purpose of the Study:
- To calculate stationary points on the C3H7O potential energy surface.
- To determine rate coefficients for the title reaction over a wide temperature and pressure range.
- To investigate branching ratios at high temperatures.
Main Methods:
- High-level quantum chemical calculations (RQCISD(T)/cc-pVinfinityZ//B3LYP/6-311++G(d,p)).
- RRKM-based multiwell master equation analysis.
- An effective two-transition-state model for association rate coefficients.
Main Results:
- Calculated rate coefficients show excellent agreement with experimental data.
- Predicted vinyl alcohol branching is approximately 5% above 1000 K.
- Allyl radical formation is identified as the dominant channel at high temperatures.
Conclusions:
- The theoretical model accurately predicts the reaction dynamics of C3H7O.
- High-temperature reaction pathways favor allyl radical formation.
- The study provides valuable data for atmospheric and combustion modeling.
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