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Theoretical investigation on the mechanism and kinetics of OH radical with ethylbenzene
Authors:Mingqiang Huang  Zhenya Wang  Liqing Hao  Weijun Zhang
Institution:1. Department of Environmental Science and Engineering, Tan Kah Kee College, Xiamen University, Zhangzhou 363105, People's Republic of China;2. Laboratory of Environment Spectroscopy, Anhui Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Hefei 230031, People's Republic of China
Abstract:The OH hydrogen abstraction and addition with ethylbenzene have been studied in the range 298–1000 K using quantum chemistry methods. The geometries and frequencies of the reactants, transition states, and products were performed at BH and HLYP/6‐311++G(d,p) level, single point calculation for all the stationary points were carried out at CCSD(T) calculations of the optimized structures with the same basis set. Nine different reaction paths are considered corresponding to two side chain, three possible ring hydrogen abstraction, and four kinds different OH addition. The results of the theoretical study indicate that at the room temperature the reaction proceeds almost exclusively through OH addition, and is predicted to occur dominantly at the ortho position, the calculated overall rate constant is 6.72 × 10?12 cm3 molecule?1 s?1, showing a very good agreement with available experimental data. Although negligible at low temperature, at 1000 K ring hydrogen abstraction accounts for about 32% of the total abstraction reaction, and the whole hydrogen abstraction makes up for 30% of the total reaction. This study may provide useful information on understanding the mechanistic features of OH‐initiated oxidation of ethylbenzene. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011
Keywords:ethylbenzene  OH radical  reaction mechanism  transition states theory
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