Abstract
The aromaticity or antiaromaticity of mono- and polyphospha analogues of carbocyclic cations and anions, namely cyclopropenium, cyclopropenide, cyclopentadienium and cyclopentadienide ions has been investigated at the DFT (B3LYP/6-31+G∗) level on the basis of bond lengths equalization, aromatic stabilization energies, proton chemical shifts, NICS(0), NICS(1) and NICS(1)zz tensor component values and magnetic susceptibility exaltation criteria. The results reveal that the aromaticity is sustained on one or more CH/P exchange(s) in cyclopropenium and cyclopentadienide ions. However, as regards the antiaromatic systems, the results are not uniform. Furthermore, of all the criteria investigated, only magnetic susceptibility exaltation results are consistent, which have negative values for the aromatic systems and positive values for the antiaromatic ions.
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