Boratabenzene Anions C5B(CN)6(-) and C5B(CF3)6(-) and the superacidic properties of their conjugate acids.
Designing superacids: A computational study of protonated boratabenzenes and the gas-phase acidity of their conjugate acids is presented. Conjugate acids of boratabenzenes substituted with CN or CF(3) groups (see figure) are highly acidic species; the protonated hexacyanoboratabenzene and hexakis(trifluoromethyl)boratabenzene have computational gas-phase acidities of 250.5 and 276.8 kcal mol(-1), respectively.
Kütt
Agnes
A
Institute of Chemistry, University of Tartu, 2 Jakobi Street, 51014 Tartu, Estonia.
Koppel
Ivar
I
Koppel
Ilmar A
IA
Leito
Ivo
I