LAUSR

A thorough bonding analysis is performed on the dication [C6(CH3)6SO]2+. The results show that the molecule is best described in terms of covalent interactions between the cations C6(CH3)6+ and SO+, whereby the bonding consists of two dominating contributions. The strongest bonding comes from dative interaction from the HOMO of C6(CH3)6+ to the LUMO of SO+, which has overall σ symmetry. The second significant component is due to electron-sharing bonding between the singly occupied orbitals of the two fragments. The bonding situation may be sketched with the formula $$[{\text{C}_{6}}\text{(CH)}_{6}\overrightarrow{-}{\text{SO}}]^{2+}$$[C6(CH)6-→SO]2+. The bare dication is thermodynamically unstable with regard to dissociation into two cations. It is kinetically stable due to the activation barrier, and it is further stabilized by counterions.