Electron affinity of perhalogenated benzenes: A theoretical DFT study

The potential energy surfaces (PES) of unsubstituted and perhalogenated benzene anions ( C 6 X 6 - , X = F, Cl, Br, and I) were explored by means of DFT-B3LYP calculations. In the F and Cl cases seven extrema were located and characterized. In the Br and I cases only one minimum and two extrema were found. In each case the minimum was recomputed at the CCSD(T) level. The electron affinities of C6X6 were calculated (ZPE included). The results obtained agree well with the experimental determinations when available. The values obtained in the X = Br and the X = I cases are expected to be valuable predictions.