The absorption spectrum of guanine based radicals: a comparative computational analysis

Research output: Contribution to journalJournal article – Annual report year: 2019Researchpeer-review


  • Author: Martínez Fernández, Lara

    Universidad Autónoma de Madrid, Spain

  • Author: Cerezo, Javier

    Universidad Autónoma de Madrid, Spain

  • Author: Asha, Haritha

    CNR, Italy

  • Author: Santoro, Fabrizio

    CNR, Italy

  • Author: Coriani, Sonia

    Department of Chemistry, Technical University of Denmark, Kemitorvet, 2800, Kgs. Lyngby, Denmark

  • Author: Improta, Roberto

    CNR, Italy

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The excited states of the three radical derivatives of guanine, i.e. guanine cation (G+) and its two main deprotonated derivatives (G-H1 and G-H2) have been characterized in the Franck-Condon region by TD-DFT, using different functionals, CASPT2, and EOM-EE-CCSD calculations. In the gas phase, all the methods provide a similar description of the main spectral features, the pictures provided by TD-DFT, with long range corrected functionals, and EOM-EE-CCSD being very close. Solvent effects are then taken into account by a mixed discrete-continuum approach, including five water molecules of the first solvation shell and the Polarizable Continuum Model (PCM). The vibronic absorption line-width has finally been simulated at the TD-M052X level by a time dependent method within the harmonic approximation. The resulting absorption spectra are in good agreement with their experimental counterparts, providing useful indications on the use of PCM/TD-DFT based approaches to interpret the spectra of guanine based radicals within DNA.
Original languageEnglish
Publication statusAccepted/In press - 2019
CitationsWeb of Science® Times Cited: No match on DOI

    Research areas

  • Ab inito calculations, Computational photochemistry, DNA, Organic radicals, Quantum chemisty
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ID: 181828237