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- W2042021806 abstract "Theoretical barriers and reaction energetics were determined using ab initio calculations at the PMP4/6-311 + +G** level with UMP2/6-311G** optimized geometries for hydrogen abstraction reactions of HFCO and HClCO by fluorine and chlorine atoms. The largest barriers are predicted for fluorine and chlorine atom abstractions of hydrogen from HFCO. Fluorine and chlorine atom abstractions of hydrogen from HClCO are predicted to be barrierless. The predicted barrier for fluorine atom abstraction of hydrogen from HFCO is calculated to be 1.3 kcal mol −1 and is in good agreement with the experimental value of 1.8 ± 0.4 kcal mol −1 ." @default.
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- W2042021806 date "1993-01-01" @default.
- W2042021806 modified "2023-10-12" @default.
- W2042021806 title "A study of hydrogen abstraction reactions by halogen atoms with HFCO and HClCO: determination of transition state structures, barrier heights, and vibrational frequencies" @default.
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- W2042021806 doi "https://doi.org/10.1139/v93-019" @default.
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