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RSS FeedsMolecules, Vol. 24, Pages 2252: Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment (Molecules)


17 june 2019 20:00:10

Molecules, Vol. 24, Pages 2252: Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment (Molecules)

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. The results have shown that MN12-SX, BHandH and M06-2X can be used to describe the tautomeric state of the core structures in the frame of ~0.5 kcal/mol error and correctly predict the tautomeric state in respect of dominating tautomeric form. Among them MN12-SX is the best performer, although it fails to describe the nonplanarity of some of the enol tautomers. The same experimental dataset was used to develop and test a special DFT functional (TautLYP) aimed at describing the tautomeric state in azo- and azomethyne compounds in solution when nonspecific solvents are used. Digg Facebook Google StumbleUpon Twitter
53 viewsCategory: Biochemistry, Chemistry, Molecular Biology
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