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The PF6−n(R)n− anions (R = CH3, C2H5; n = 0–6): the dependence of the electronic stability on the number of non-electronegative alkyl ligands

The PF6−n(R)n− superhalogen anions (where R = CH3, C2H5 and n = 1–6) were investigated at the ab initio OVGF/6-311++G(3df,3pd)//MP2/6-311++G(d,p) level of theory and their electronic and thermodynamic stabilities were compared to those of the reference PF6− system. It is demonstrated that (1) the presence of six substituents bound to the phosphorus atom is an important factor that enables the stability of the PF6−n(R)n− anions; (2) subsequent replacement of the fluorine ligands with alkyl R groups in the PF6− superhalogen anion results in a substantial electronic stability decrease (by 2.38–6.74 eV); (3) when the certain number of alkyl substituents is achieved, the PF6−n(R)n− anions become thermodynamically unstable.