Journal of Structural Chemistry

, Volume 60, Issue 6, pp 898–908 | Cite as

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

  • B. H. Dimitrov
  • R. I. Bakalska
  • V. B. DelchevEmail author


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.


conical intersections isocytosine phototautomerism TD DFT calculations 


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Copyright information

© Pleiades Publishing, Inc. 2019

Authors and Affiliations

  • B. H. Dimitrov
    • 1
  • R. I. Bakalska
    • 1
  • V. B. Delchev
    • 1
    Email author
  1. 1.Faculty of ChemistryUniversity of Plovdiv “Paisii Hilendarski”PlovdivBulgaria

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