ab initio Molecular orbital investigations of free radicals. Part I. Structure and reactivity of the ‘open-chain’ C3H3 radical
Abstract
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.