Kinetics and mechanism of the gas-phase reaction of the cyclohexadienyl radical c-C6H7 with O2

文献情報

出版日 2003-10-03

DOI 10.1039/B308107A

インパクトファクター 3.676

著者

E. Estupiñán, E. Villenave, S. Raoult, J. C. Rayez, M. T. Rayez, R. Lesclaux

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要旨

The kinetics and mechanism of the gas-phase reaction of the cyclohexadienyl radical c-C6H7 with O2 have been investigated using both experimental and theoretical approaches. The rate constant has been measured using conventional flash photolysis in the temperature range 302–456 K, 1 atm pressure. c-C6H7 radicals were produced by reacting Cl atoms with 1,4-cyclohexadiene. The rate expression is k1 = (1.4 ± 0.26) × 10−13 exp[−(300 ± 74) K/T] cm3 molecule−1 s−1 (2σ error bars). The reaction can proceed either by association, yielding a peroxy radical RO2 or by H-abstraction, yielding benzene + HO2, the two reaction channels involving two distinct transition states. In contrast to what is observed for the c-C6H6OH radical, no equilibrium with the peroxy radical could be characterised. The theoretical approach, involving both DFT and ab initio methods, was used to determine if the measured rate constant should be assigned to the association or to the H-abstraction channel. Comparison of experimental and theoretical results shows that H-abstraction must be the only significant reaction channel.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

Kinetics and mechanism of the gas-phase reaction of the cyclohexadienyl radical c-C6H7 with O2

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