Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: hydrogen-abstraction from H3CC(0)CH_(3-x)(CH3)_x, x = 0 → 2

Chong-Wen Zhou; John M. Simmie; Henry J. Curran

首页> 外文期刊>Physical chemistry chemical physics: PCCP >Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: hydrogen-abstraction from H3CC(0)CH_(3-x)(CH3)_x, x = 0 → 2

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Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: hydrogen-abstraction from H3CC(0)CH_(3-x)(CH3)_x, x = 0 → 2

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A theoretical study is presented of the mechanism and kinetics of the reactions of the hydroxyl radical with three ketones: dimethyl (DMK), ethylmethyl (EMK) and iso-propylmethyl (iPMK) ketones. CCSD(T) values extrapolated to the basis set limit are used to benchmark the computationally less expensive methods G3 and G3MP2BHH, for the DMK + OH reaction system. These latter methods are then used in computations involving the reactions of the larger ketones. All possible abstraction channels have been modeled. A stepwise mechanism involving the formation of a reactant complex in the entrance channel and a product complex in the exit channel has been recognized in part of the abstracting processes. High-pressure limit rate constants of the title reactions have been calculated in the temperature range of 500-2000 K using the Variflex code including Eckart tunneling corrections. Variable reaction coordinate transition state theory (VRC-TST) has been used for the rate constants of the barrier-less entrance channel. Calculated total rate constants (cm~3 mol~(-1) s~(-1)) are reported as follows: k(DMK) = 1.32 x 10~2 x T~(3.30)exp(503/T) k(EMK) = 3.84 x 10~1 x T~(3.51)exp(1515/T) k(iPMK) = 2.08 x 10~1 x T~(3.58)exp(2161/T) Group rate constants (on a per H atom basis) for different carbon sites in title reactions have also been provided.

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《Physical chemistry chemical physics: PCCP》 |2011年第23期|11175-11192|共18页
作者
Chong-Wen Zhou; John M. Simmie; Henry J. Curran;
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Combustion Chemistry Centre, National University of Ireland, Galway, Ireland;

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中图分类物理学;
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Ab initio and kinetic study of the reaction of ketones with OH for T = 500-2000 K. Part I: hydrogen-abstraction from H3CC(0)CH_(3-x)(CH3)_x, x = 0 → 2

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