Abstract
AbstractCombined mass spectrometric experiments and density functional theory (DFT) calculations have been performed to determine the regioselectivity and uncover the origin of the CH bond activation of benzocycloalkenes by “bare” FeI cations. The hydrocarbons investigated are benzocyclohexene, ‐heptene, and ‐octene. Extensive labeling experiments demonstrate that the site of CH bond activation in the non‐aromatic ring is dependent on the ring size. The barriers for the dehydrogenation process as predicted by DFT calculations are in agreement with the experimental findings. Further, the combined experimental and theoretical approach applied in the present study allows the principles underlying the remarkable ring size dependent regioselectivity of CH bond activation in these hydrocarbons to be unraveled.
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