Singlet Excited state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Singlet Excited state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• T. Gustavsson; A. Banyasz; E. Lazzarotto; D. Markovitsi; G. Scalmani; M.J. Frisch; V. Barone; R. Improta (2006)
  Singlet Excited state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives
  in Journal of the American Chemical Society (Print)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• T. Gustavsson; A. Banyasz; E. Lazzarotto; D. Markovitsi; G. Scalmani; M.J. Frisch; V. Barone; R. Improta (literal)

Pagina inizio

• 607 (literal)

Pagina fine

• 619 (literal)

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• 128 (literal)

Rivista

• Journal of the American Chemical Society (Rivista)

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• Pubblicazione su rivista scientifica (literal)

Note

• ISI Web of Science (WOS) (literal)

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• [T. Gustavsson; A. Banyasz; E. Lazzarotto; D. Markovitsi: CEA, DSM, DRECAM, SPAM,CNRS,URA 2453,Lab Francis Perrin, F-91191 Gif Sur Yvette, France.] [G. Scalmani; M.J. Frisch: Gaussian Inc, Wallingford, CT 06492 USA] [ V. Barone: Università di Napoli Federico II] (literal)

Titolo

• Singlet Excited state behavior of uracil and thymine in aqueous solution: a combined experimental and computational study of 11 uracil derivatives (literal)

Abstract

• The excited-state properties of uracil, thymine, and nine other derivatives of uracil have been studied by steady-state and time-resolved spectroscopy. The excited-state lifetimes were measured using femtosecond fluorescence upconversion in the UV. The absorption and emission spectra of five representative compounds have been computed at the TD-DFT level, using the PBE0 exchange-correlation functional for ground- and excited-state geometry optimization and the Polarizable Continuum Model (PCM) to simulate the aqueous solution. The calculated spectra are in good agreement with the experimental ones. Experiments show that the excited-state lifetimes of all the compounds examined are dominated by an ultrafast (< 100 fs) component. Only 5-substituted compounds show more complex behavior than uracil, exhibiting longer excited-state lifetimes and biexponential fluorescence decays. The S-0/S-1 conical intersection, located at CASSCF (8/8) level, is indeed characterized by pyramidalization and out of plane motion of the substituents on the C5 atom. A thorough analysis of the excited-state Potential Energy Surfaces, performed at the PCM/TD-DFT(PBE0) level in aqueous solution, shows that the energy barrier separating the local S-1 minimum from the conical intersection increases going from uracil through thymine to 5-fluorouracil, in agreement with the ordering of the experimental excited-state lifetime. (literal)

Prodotto di

• Institute of biostructure and bioimaging (IBB) (Istituto)
• Sistemi sintetici riconoscibili da target biologici (PM.P01.003.001) (Modulo)

Autore CNR

• ROBERTO IMPROTA (Unità di personale interno)

Incoming links:

Autore CNR di

• ROBERTO IMPROTA (Unità di personale interno)

Prodotto

• Institute of biostructure and bioimaging (IBB) (Istituto)
• Sistemi sintetici riconoscibili da target biologici (PM.P01.003.001) (Modulo)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Journal of the American Chemical Society (Rivista)