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Optical absorption ...
Optical absorption and magnetic circular dichroism spectra of thiouracils : a quantum mechanical study in solution
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Martinez-Fernandez, L. (författare)
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- Fahleson, Tobias (författare)
- KTH,Teoretisk kemi och biologi
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- Norman, Patrick (författare)
- KTH,Teoretisk kemi och biologi
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Santoro, F. (författare)
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Coriani, S. (författare)
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Improta, R. (författare)
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(creator_code:org_t)
- 2020-10-27
- 2017
- Engelska.
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Ingår i: Photochemical and Photobiological Sciences. - : Royal Society of Chemistry. - 1474-905X .- 1474-9092. ; 16:9, s. 1415-1423
- Relaterad länk:
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https://backend.orbi...
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Ämnesord
- NATURVETENSKAP -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)
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