【摘 要】
：
The mechanisms of reaction between CH3CH2O and OH radicals,on both the singl SD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(d,p)level of theory.Nine hydrogen abstract
【机 构】
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Key Laboratory for Macromolecular Science of Shaanxi Province,School of Chemistry and Chemical Engin
论文部分内容阅读
The mechanisms of reaction between CH3CH2O and OH radicals,on both the singl SD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(d,p)level of theory.Nine hydrogen abstraction channels,two substitution mechanisms and four addition-elimination processes have been found for the title reaction.Among them,the triplet potential hydrogen abstraction pathway [R10(R→3TS4a→ P4(3CH3CHO +H2O)] is the dominant channel for the CH3CH2O+OH reaction.The fitted three-parameter expression for R10 is: kCVT/SCT = 4.83×10-21T2.61exp(428/T)cm3·molecule-1·s-1,indicating a positive temperature effect over a temperature range of 275-1000 K.The calculated rate constants also suggest that variational effect has little impact on the reaction in above-mentioned temperature range,while the influence of tunneling effect is significant at low temperature.
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