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- W2326922802 abstract "The kinetics of the NCCO + NO2 reaction was studied by transient infrared laser absorption spectroscopy. The total rate constant of the reaction was measured to be k = (2.1 ± 0.1) × 10–11 cm3 molecule–1 s–1 at 298 K. Detection of products and consideration of possible secondary chemistry shows that CO2 + NO + CN is the primary product channel. The rate constants of the NCCO + CH4 and NCCO + C2H4 reactions were also measured, obtaining upper limits of k (NCCO + CH4) ≤ 7.0 × 10–14 cm3 molecule–1 s–1 and k (NCCO + C2H4) ≤ 5.0 × 10–15 cm3 molecule–1 s–1. Ab initio calculations on the singlet and triplet potential energy surfaces at B3LYP/6-311++G**//CCSD(T)/6-311++G** levels of theory show that the most favorable reaction pathway occurs on the singlet surface, leading to CO2 + NO + CN products, in agreement with experiment." @default.
- W2326922802 created "2016-06-24" @default.
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- W2326922802 date "2011-10-18" @default.
- W2326922802 modified "2023-09-24" @default.
- W2326922802 title "Kinetics of the NCCO + NO2 Reaction" @default.
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- W2326922802 doi "https://doi.org/10.1021/jp207121p" @default.
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