Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

Research output: Contribution to journalJournal article – Annual report year: 2017Researchpeer-review



  • Author: Fernández Martínez, Jean Luis

    Consiglio Nazionale delle Ricerche, Italy

  • Author: Fahleson, Tobias

    KTH - Royal Institute of Technology, Sweden

  • Author: Norman, Patrick

    KTH - Royal Institute of Technology, Sweden

  • Author: Santoro, Fabrizio

    Consiglio Nazionale delle Ricerche, Italy

  • Author: Coriani, Sonia

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

  • Author: Improta, Roberto

    Consiglio Nazionale delle Ricerche, Italy

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The excited electronic states of 2-thiouracil, 4-thiouracil and 2,4-dithiouracil, the analogues of uracil where the carbonyl oxygens are substituted by sulphur atoms, have been investigated by computing the magnetic circular dichroism (MCD) and one-photon absorption (OPA) spectra at the time-dependent density functional theory level. Special attention has been paid to solvent effects, included by a mixed discrete/continuum model, and to determining how our results depend on the adopted DFT functional (CAM-B3LYP and B3LYP). Whereas including solvent effects does not dramatically impact the MCD and OPA spectra, though improving the agreement with the experimental spectra, the performances of CAM-B3LYP and B3LYP are remarkably different. CAM-B3LYP captures well the effect of thionation on the uracil excited states and provides spectra in good agreement with the experiments, whereas B3LYP shows some deficiency in describing 2-TU and 2,4-DTU spectra, despite being more accurate than CAM-B3LYP for 4-TU.
Original languageEnglish
JournalPhotochemical & Photobiological Sciences
Issue number9
Pages (from-to)1415-1423
Publication statusPublished - 2017
CitationsWeb of Science® Times Cited: No match on DOI

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