Formation and decomposition of radical anions. A theoretical study

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Abstract
A theoretical study of the reaction coordinate for the coupling of phenyl radical with methyl anion, chloride and fluoride ions to yield the corresponding radical anion is carried out. In this process, σ and σ* MO's associated to the new bond are formed. The σ* MO is the lowest lying of the system for the radical anion formed in the coupling with chloride ion. With methyl anion and fluoride ion, σ and σ* MO's are also formed, but before they reach the equilibrium distance of the radical anion intermediate, the π* MO equals its energy with the incipient σ*, and from there on to the equilibrium distance, the odd electron stays in the π* MO.

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