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| - Theoretical Study on the Kinetics and Mechanism for the Reaction of FCO with NO
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| - The radical reaction mechanism of FCO + NO on the ground electronic state energy surface has been studiedat the G2M level of theory based on the geometric parameters optimized at the B3LYP/6-311+G(d) level oftheory. The two kinds of reaction pathways include the direct fluorine abstraction channel producing CO +FNO and the association channel forming the FC(O)NO complex. The former has a distinct barrier of 8.9kcal mol-1, while the latter is a barrierless association process. The rate constant of this reaction system inthe temperature range 200−3000 K has been calculated by the microcanonical VTST/RRKM theory. Thetheoretical result shows that the predicted total rate constants exhibit a negative-temperature dependence andpositive-pressure effect at lower temperatures. Under the experimental conditions, the predicted values are ingood agreement with the experimental results. In addition, the predicted branching ratios clearly indicate thatthe dominant product channel is the formation of FC(O)NO at low temperatures and FNO + CO at hightemperatures (>500 K).
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