Relaxation Mechanisms of 5-Azacytosine.

  title={Relaxation Mechanisms of 5-Azacytosine.},
  author={Angelo Giussani and Manuela Merch{\'a}n and Jo{\~a}o Paulo Gobbo and Antonio Carlos Borin},
  journal={Journal of chemical theory and computation},
  volume={10 9},
The photophysics and deactivation pathways of the noncanonical 5-azacytosine nucleobase were studied using the CASPT2//CASSCF protocol. One of the most significant differences with respect to the parent molecule cytosine is the presence of a dark (1)(nNπ*) excited state placed energetically below the bright excited state (1)(ππ*) at the Franck-Condon region. The main photoresponse of the system is a presumably efficient radiationless decay back to the original ground state, mediated by two… CONTINUE READING
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