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Theoretical study for the CH3C(O)(CH2)2OH + OH reaction

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Abstract

The mechanisms and the kinetics of the OH radical reaction with 4-hydroxy-2-butanone (4H2B) are investigated theoretically. Five hydrogen-abstraction channels are identified for the title reaction. The first potential energy profile of the title reaction is presented. The rate constants for each reaction channel are evaluated using transition state theory method in the temperature range of 200–1,000 K. Branching ratio of the title reaction is calculated and plotted. It is shown that the “in-plane hydrogen abstraction” from the methoxy end is the dominant channel, and the other hydrogen-abstraction channels play the minor role. The comparison between theoretical and experimental results is discussed. The three-parameter Arrhenius expression for the rate constants is also provided.

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  1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    Ang-yang Yu

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  1. Ang-yang Yu
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Correspondence to Ang-yang Yu.

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Yu, Ay. Theoretical study for the CH3C(O)(CH2)2OH + OH reaction. Struct Chem 25, 607–615 (2014). https://doi.org/10.1007/s11224-013-0323-0

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  • DOI: https://doi.org/10.1007/s11224-013-0323-0

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