Abstract
The (E)‐2‐hydroxy‐5‐(aryldiazenyl) benzaldehydes (azo dyes 1–4) were synthesized in high purity. As they are insoluble in water, the usual analytical methods cannot be utilized to determine their pKa values. Cyclic voltammetry was experimentally used to determine their pKa values in DMSO solvent. In addition, computational methods and a conductor‐like screening model (COSMO) were used to calculate the solvent effect. , , Kexchange, and pKa values were estimated for the azo dyes being studied using the BP86, TPSS, B3LYP, PBE0, TPSSh, and PW6B95 density functionals in def2‐TZVP basis sets. The obtained mean absolute deviations (MADs) indicate that the results of BP86, PBE0, and PW6B95 functionals are in good agreement with experimental values.
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