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Excited-state deactivation of the monohydrated complexes of cytosine, uracil, and thymine through S0/S1 conical intersections

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Abstract

The nucleobases cytosine, uracil, and thymine and their H-bonded complexes with one molecule of water were studied at the CC2/aug-cc-pVDZ level of theory. The excited-state deactivation mechanisms through the conical intersections S0/S1 were investigated. It was found that the 1ππ* excited states of cytosine, the hydroxy tautomer of uracil, and the hydroxy tautomer of thymine relax non-radiatively to the ground state S0. However, only monohydrated and anhydrous thymine do not have energy barriers of the 1ππ* excited-state reaction paths. The photophysical reaction of monohydrated thymine could proceed in two directions on the S0 surface.

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Authors and Affiliations

  1. Department of Inorganic and Physical Chemistry, University of Food Technologies, 4002, Plovdiv, Bulgaria

    Ivan G. Shterev

  2. Department of Physical Chemistry, University of Plovdiv, 4000, Plovdiv, Bulgaria

    Vassil B. Delchev

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  1. Ivan G. Shterev
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  2. Vassil B. Delchev
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Correspondence to Vassil B. Delchev.

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Shterev, I.G., Delchev, V.B. Excited-state deactivation of the monohydrated complexes of cytosine, uracil, and thymine through S0/S1 conical intersections. Monatsh Chem 143, 763–770 (2012). https://doi.org/10.1007/s00706-012-0720-x

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  • DOI: https://doi.org/10.1007/s00706-012-0720-x

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