Abstract
Superacidity in protonated carboranes arises from properties of conjugate anions: shallow, uniform electrostatic potentials, large electron detachment energies and nodal structure in Dyson orbitals. Vertical electron detachment energies (VEDEs) and Dyson orbitals of closo CHB11X11− (X = H, F, Cl) carboranes calculated with ab initio electron-propagator theory in the renormalized partial third order (P3+) and non-diagonal, renormalized, second-order (NR2) approximations are in close agreement with anion photoelectron spectra. Whereas first VEDEs to 2E2 final states of all three of these superhalide anions exceed 6 eV, a more promising strategy for enhancing superacidity is increasing the anionic base’s second VEDE to the lowest 2E1 final state.
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