Low-energy electron-driven functionalization of benzene–water ices to phenol

Open Access

Fig. 4.

Adiabatic potential energy curves (PEC) of the anion C₆H $_{6}^{-}$ $Mathematical equation: $ _{6}^{-} $$ calculated at the ωB97x/6-31G level. Two asymptotic σ* states are found to lead C₆H $_{5}^{-}$ $Mathematical equation: $ _{5}^{-} $$ or H⁻ fragments, respectively. The orbital occupied by the extra electron is shown when the C–H bond elongation is equal to 3 Å.

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