Abstract
The irradiation of water solution of 6-azauracil showed that one of the photoreactions is the phototautomerization of the oxo tautomer of the compound into the hydroxy tautomer. The photoreaction was identified by a thorough analysis of experimentally obtained UV-spectra and the theoretical spectra simulation of several hydroxy tautomers of the compound. Furthermore we performed DFT level (BLYP/aug-cc-pVDZ) investigations of the mechanism of phototautomerization of the oxo tautomer of 6-azauracil in water surroundings applying PCM. The complete excited-state reaction path of the mechanism was proposed. It was found that the phototautomerization occurs along the 1πσ∗ excited-state reaction path. This reaction path was found to connect the two conical intersections S0/S1 of the H-detachment processes in the oxo and hydroxy tautomers of 6-azauracil.
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