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- W3136626181 endingPage "113232" @default.
- W3136626181 startingPage "113232" @default.
- W3136626181 abstract "Hydrogen abstraction reactions play important roles in combustion process of fuel. In the present work, we carried out a comprehensive study on hydrogen abstraction from quadricyclane by seven radicals (H, O(3P), OH, CH3, HO2, C2H5, and CH3O). Geometry optimization and frequency calculations of all species are performed employing BH&HLYP/6-311++G(d,p) and single point energies are computed at CCSD(T)/CBS(D-T) level. High-pressure-limit rate constants for 21 elementary reactions are determined varying from 500 to 2500 K according to the conventional transition-state theory and represented with the modified Arrhenius form. Base on barrier heights, OH radical has the highest reactivity among the seven radicals and the H atom located at the secondary site is the easiest to be abstracted. The apparent discrepancies of rate parameters between our calculated results and the values taken from literatures indicate that present quantum chemical calculations are valuable and contribute to the future construction of combustion mechanism of quadricyclane." @default.
- W3136626181 created "2021-03-29" @default.
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- W3136626181 date "2021-06-01" @default.
- W3136626181 modified "2023-10-17" @default.
- W3136626181 title "Theoretical study of hydrogen abstraction from quadricyclane by small radicals" @default.
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- W3136626181 doi "https://doi.org/10.1016/j.comptc.2021.113232" @default.
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