Abstract
AbstractUsing Cooks' method, the relative gas phase proton affinities of six azoles (imidazole, benzimidazole, pyrazole, indazole, 1‐methylindazole and 2‐methylindazole) have been determined. Ab initio calculations have been carried out for these six molecules and the corresponding cations, thus allowing the determination of protonation energies. Even the correlation between these quantities (‐log K = 0.438+0.0744δΔEp) is far from perfect (r2 = 0.863), the order of basicity is the same. Aqueous basicities, pKa values, are totally uncorrelated.
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