Phototautomerism of Isocytosine in a Water Medium: Theoretical and Experimental Study

B. H. Dimitrov; R. I. Bakalska; V. B. Delchev

doi:10.1134/S0022476619060040

Phototautomerism of Isocytosine in a Water Medium: Theoretical and Experimental Study

Authors: Dimitrov B.H.¹, Bakalska R.I.¹, Delchev V.B.¹
Affiliations:
1. Faculty of Chemistry
Issue: Vol 60, No 6 (2019)
Pages: 898-908
Section: Article
URL: https://journals.rcsi.science/0022-4766/article/view/162128
DOI: https://doi.org/10.1134/S0022476619060040
ID: 162128

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Abstract

We have carried out a combined theoretical (at the TDDFT BLYP/6-311++G** level of theory) and experimental study of the mechanism of phototautmerization of the N(3)H oxo tautomer of isocytosine dissolved in a water medium. The study reveals that this photoreaction occurs along the ¹πσ* excited-state reaction paths of the oxo and hydroxy tautomers of the compound through conical intersections S₀/S₁. The last strucutres are located at the CASSCF level for both tautomers.