High acidity of polycyano azatriquinanes—theoretical prediction by the DFT calculations |
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| Authors: | Robert Vianello |
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| Affiliation: | a Quantum Organic Chemistry Group, Division of Organic Chemistry and Biochemistry, Rudjer Boškovi? Institute, POB 180, 10 002 Zagreb, Croatia
b Faculty of Science, University of Zagreb, Maruli?ev trg 19, 10 000 Zagreb, Croatia |
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| Abstract: | It is shown by the B3LYP/6-311+G(2d,p)//B3LYP/6-31G(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 ΔHacid = 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. |
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| Keywords: | Acidity Anionic resonance Polarized continuum model Superacids |
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