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Tautomerization of 4-(2-thiazolylazo) resorcinol: A DFT study

Ali Beyramabadi, Ali Morsali

The 4-(2-Thiazolylazo) resorcinol (TAR) ligand could exist as two enolimino (E) and keto-enamine (K) tautomers. In this work, the structural parameters, energetic content, natural bond orbital analysis, as well as tautomerization mechanism of the E and K tautomers of the TAR are investigated, employing density functional theory and the PCMmodel.Also, the percentage of tautomers and activation energy of the tautomerization reaction are computed in the gas phase and methanol solution. Both of the tautomers have a planar structure. In the gas phase, the E formis more stable, whereas the K tautomer is dominant by considering the solvent effects. The tautomerization reaction includes an intramolecular-proton transfer.