Abstract
High level ab initio calculations for the fragmentation reactions of vinyl fluoride were performed. The relative energies calculated at the QCISD(T)/6-311G(2d,2p) level of theory, corrected with MP2/6-311G(2d,2p) zero-point energies (ZPEs), differ significantly from those obtained previously at a lower level of theory. The calculations suggest that both the threeand four-center HF elimination processes are likely to occur, with the three-center elimination favored over the four-center at high energies.
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Martínez-Núñez, E., Vázquez, S.A. Ab Initio Calculations on the Vinyl Fluoride Fragmentation Reactions. Structural Chemistry 12, 95–100 (2001). https://doi.org/10.1023/A:1016694224390
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DOI: https://doi.org/10.1023/A:1016694224390