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Issue 9, 2017
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Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

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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.

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

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Publication details

The article was received on 21 Mar 2017, accepted on 10 Jul 2017 and first published on 11 Jul 2017


Article type: Paper
DOI: 10.1039/C7PP00105C
Citation: Photochem. Photobiol. Sci., 2017,16, 1415-1423
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    Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution

    L. Martinez-Fernandez, T. Fahleson, P. Norman, F. Santoro, S. Coriani and R. Improta, Photochem. Photobiol. Sci., 2017, 16, 1415
    DOI: 10.1039/C7PP00105C

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