Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
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DOI: 10.3390/molecules24122252
Abstract: The performance of 26 hybrid density functionals was tested against a tautomeric dataset (TautData), containing experimental information for the keto-enol tautomeric equilibrium in 16 tautomeric azodyes and Schiff bases in cyclohexane, carbon tetrachloride and acetonitrile.… read more here.
Keywords: dyes theory; theory meets; azomethyne dyes; tautomeric state ... See more keywords