A study of hydrogen abstraction reactions by halogen atoms with HFCO and HClCO: determination of transition state structures, barrier heights, and vibrational frequencies
- 1 January 1993
- journal article
- Published by Canadian Science Publishing in Canadian Journal of Chemistry
- Vol. 71 (1) , 135-140
- https://doi.org/10.1139/v93-019
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.Keywords
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