Related Experiment Video
Updated: Jan 23, 2026

Visualizing Hyporheic Flow Through Bedforms Using Dye Experiments and Simulation
Published on: November 18, 2015
Tautomerism in Azo and Azomethyne Dyes: When and If Theory Meets Experiment
1Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia 1113, Bulgaria. lantonov@orgchm.bas.bg.
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. 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.
Related Concept Videos
Aryldiazonium Salts to Azo Dyes: Diazo Coupling
Attribution Theory
Scientific Laws and Theories
Keto–Enol Tautomerism: Mechanism
Social Exchange Theory
Band Theory
The energy difference between these bands is known as the band gap.
Conductor, Semiconductor,...

