Kinetics and mechanism of the reaction of acetonyl radical, CH3(CO)CH2, with Br2

Zügner, Gábor L. and Szabó, Emese and Farkas, Mária and Dóbé, Sándor and Brudnik, Katarzyna and Sarzynski, Dariusz and Jodkowski, Jerzy T. (2013) Kinetics and mechanism of the reaction of acetonyl radical, CH3(CO)CH2, with Br2. Chemical Physics Letters, (568/69). pp. 59-62. ISSN 0009-2614

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Abstract

The low pressure fast discharge flow method with laser induced fluorescence detection of CH3C(O)CH2 was employed to study the kinetics of the reaction CH3C(O)CH2 + Br2 → CH3C(O)CH2Br + Br (1) at 298, 323 and 365 K. The rate coefficient at room temperature is k1 = (2.33 ± 0.04 (2σ))  10–12 cm3 molecule–1 s–1, which increases slightly with increasing temperature. Quantum chemistry (G2) and theoretical rate theory (conventional TST) computations have supplied results in qualitative agreement with experiment. The relatively slow rate of reaction (1) can be due to the resonance stabilization of the acetonyl radical. Keywords: reaction kinetics, acetonyl radical, Br2 molecule, resonance stabilization

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