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

L. Martínez-Fernández , Tobias Fahleson, Patrick Norman, Fabrizio Santoro, Sonia Coriani, Roberto Improta

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Abstract

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
Volume16
Issue number9
Pages (from-to)1415-1423
ISSN1474-905X
DOIs
Publication statusPublished - 2017

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