An ab initio MO approach has been used to study the structure of the open-chain radical C3H3. The results show that only one stable radical of this type exists, a π-delocalised propargylic structure. The reactivity of this radical has been examined on the basis of the calculated optimum geometry and of the spin density distribution.
F. Bernardi, C. M. Camaggi and M. Tiecco, J. Chem. Soc., Perkin Trans. 2, 1974, 518 DOI: 10.1039/P29740000518
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