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High acidity of polycyano azatriquinanes - theoretical prediction by the DFT calculations

It is shown by the B3LYP/6-311+G(2d, p)//B3LYP/31G(d) calculations that the hexacyano derivative of aza-acepentalene is an extremely powerful superacid both in the gas-phase and in DMSO as evidenced by the DHacid = 255.1 kcal mol-1 and pKa(DMSO) = -26.5. Its synthesis is strongly recommended, in particular since the related conjugate base hexachloro aza-acepentalenide anion was prepared recently.

Acidity; Anionic resonance; Polarized continuum model; Superacids

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