Ionizing benzene with superhalogens

The possibility of ionizing benzene molecules by using superhalogens is investigated on the basis of ab initio calculations. The AlF4, MgF3, and LiF2 systems were found capable of forming stable and strongly bound ionic products when combined with benzene and those conclusions were confirmed by (i) the analysis of the structure relaxation, (ii) predicted charge flow between benzene and each superhalogen (which allows to estimate the amount of electron density withdrawn from benzene molecule during the ionization process), (iii) the localization of the spin density distribution, and (iv) the values of the binding energy calculated for the interacting systems.