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Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (43 visite)
Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Sep 13; 16(9): 1415-1423.
Tipo di articolo: Journal Article,
Impact factor: 2.939
Impact factor a 5 anni: 2.793
Parole chiave: Non disponibili.
Url: Non disponibile.
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.
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