Ab initio MO Calculations for Isomerization Mechanism of the 3-Oxocyclopentylmethyl Radical to the 3-Oxocyclohexyl Radical

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Abstract
An ab initio MO calculation study concerning the isomerization mechanism of the 3-oxocyclopentylmethyl radical to the 3-oxocyclohexyl radical was carried out. Comparison of the energies between the reverting process, leading to the ring-opened 5-hexenoyl radical (path a) and the isomerization pathway (path b) resulted in an energetic preference for the latter. The cyclopropoxy radical intermediate was not rigorously supported at the levels of calculations examined.

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