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• W2326950375 abstract "Abstract Ethyl iodide is a well known H atom precursor in shock tube experiments. In the present work, we study peculiarities, when C 2 H 5 I is used under conditions, where its decomposition is not longer fast compared to consecutive bimolecular reactions. On the basis of shock tube experiments with detection of H and I atoms by resonance absorption spectrometry, accompanied by quantum chemical (CCSD(T)/6-311G//CCSD/6-311G) and statistical rate theory calculations, we propose a small mechanism (5 reactions, 7 species) and kinetic data, which allow an adequate description of C 2 H 5 I pyrolysis as a H atom source down to temperatures between 950 and 1200 K at pressures ranging from 1 to 4 bar: C 2 H 5 I→C 2 H 5 + I (1), k 1 = 9.9 × 10 12 exp(−23200 K/ T ) s −1 ; C 2 H 5 + M→C 2 H 4 + H + M (2), k 2 = 1.7 × 10 −6 exp(−16800 K T ) cm 3 s −1 [D. L. Baulch et al ., J. Phys. Chem. Ref. Data 34 (2005) 757]; C 2 H 5 I→C 2 H 4 + HI (3), k 3 = 1.7 × 10 13 exp(−26680 K T ) s −1 ; H + HI→H 2 + I (4), k 4 = 7.9 × 10 −11 exp(−330 K T ) cm 3 s −1 [D. L. Baulch et al. , J. Phys. Chem. Ref. Data 10 (Suppl. 1) (1981) 1]; C 2 H 5 I + H→C 2 H 5 + HI (5), k 5 = 7.0 × 10 −9 exp(−3940 K T ) cm 3 s −1 . The latter bimolecular abstraction step turned out crucial for an adaquate d escription of the hydrogen atom concentration-time profiles in the above mentioned temperature and pressure range for initial concentrations [C 2 H 5 I] 0 > 2 × 10 13 cm −3 corresponding to mole fractions > 1 ppm." @default.
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• W2326950375 date "2011-10-01" @default.
• W2326950375 modified "2023-10-18" @default.
• W2326950375 title "Pyrolysis of Ethyl Iodide as Hydrogen Atom Source: Kinetics and Mechanism in the Temperature Range 950–1200 K" @default.
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• W2326950375 doi "https://doi.org/10.1524/zpch.2011.0178" @default.
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