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Optical absorption and magnetic circular dichroism spectra of thiouracils: a quantum mechanical study in solution (1 views)

Martinez-fernandez L, Fahleson T, Norman P, Santoro F, Coriani S, Improta R

Photochem Photobiol Sci (ISSN: 1474-9092electronic, 1474-905xlinking), 2017 Sep 13; 16(9): 1415-1423.

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.

Affiliations ▼
*** IBB - CNR Affiliation

Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6, I-80134 Napoli, Italy. lara.martfernandez@gmail.com.,

Details ▼
Impact factor: 2.939, 5-year impact factor: 2.793

Paper type: Journal Article

Keywords: Not available.

Url: Not available.

References ▼
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* Computing the Absorption and Emission Spectra of 5-Methylcytidine in Different Solvents: A Test-Case for Different Solvation Models (16 views)
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* The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study (39 views)
Stendardo E, Ferrer F, Santoro F, Improta R
Theoretical Chemistry Accounts, 2016 Jun; 135: 1-17.

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* A joint experimental/theoretical study of the ultrafast excited state deactivation of deoxyadenosine and 9-methyladenine in water and acetonitrile (52 views)
Gustavsson T, Sarkar S, Vaya I, Jimenez MC, Markovitsi D, Improta R
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* Electronic excited states responsible for dimer formation upon UV absorption directly by thymine strands: Joint experimental and theoretical study (58 views)
Banyasz A, Douki T, Improta R, Gustavsson T, Onidas D, Vaya I, Perron M, Markovitsi D
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* Barrierless photoisomerisation of the "simplest cyanine": Joining computational and femtosecond optical spectroscopies to trace the full reaction path (58 views)
Weigel A, Pfaffe M, Sajadi M, Mahrwald R, Improta R, Barone V, Polli D, Cerullo G, Ernsting NP, Santoro F
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* Computing the inhomogeneous broadening of electronic transitions in solution: A first-principle quantum mechanical approach (47 views)
Avila FF, Improta R, Santoro F, Barone V
Phys Chem Chem Phys (ISSN: 1463-9076, 1463-3907, 1463-9084electronic), 2011; 13(38): 17007-17012.

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* Optical properties of guanine nanowires: Experimental and theoretical study (42 views)
Changenet-Barret P, Emanuele E, Gustavsson T, Improta R, Kotlyar AB, Markovitsi D, Vaya I, Zakrzewska K, Zikich D
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* Time-Dependent and Time-Independent Approaches for the Computation of Absorption Spectra of Uracil Derivatives in Solution (44 views)
Improta R, Lami A, Barone V SF
International Journal Of Quantum Chemistry (ISSN: 0020-7608), 2010 Mar 5; 110(3): 624-636.

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* Effective method to compute vibrationally resolved optical spectra of large molecules at finite temperature in the gas phase and in solution (42 views)
Santoro F, Lami A, Improta R, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 May 14; 126(18): 184102-184102.

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* Effective method to compute Franck-Condon integrals for optical spectra of large molecules in solution (48 views)
Santoro F, Improta R, Lami A, Bloino J, Barone V
J Chem Physj Chem Phys (ISSN: 0021-9606), 2007 Feb 28; 126(8): 084509-084509.

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13 Records (10 excluding Abstracts and Conferences).
Total impact factor: 51.112 (41.875 excluding Abstracts and Conferences).
Total 5-year impact factor: 50.803 (41.596 excluding Abstracts and Conferences).



Your bibliography query: (([btitle, keywords, abstract] OPTICAL AND [btitle, keywords, abstract] ABSORPTION)) AND NOT [id] = 53641



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