Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (Articolo in rivista)

Type

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

Label

• Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• F. Santoro, V. Barone,T. Gustavsson, R. Improta (2006)
  Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water
  in Journal of the American Chemical Society (Print)
  (literal)

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

• F. Santoro, V. Barone,T. Gustavsson, R. Improta (literal)

Pagina inizio

• 16312 (literal)

Pagina fine

• 16322 (literal)

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

• 128 (literal)

Rivista

• Journal of the American Chemical Society (Rivista)

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

• Pubblicazione su rivista scientifica (literal)

Note

• ISI Web of Science (WOS) (literal)

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

• 1) Istituto per i Processi Chimico-Fisici del CNR, Area della Ricerca del CNR di Pisa, via Moruzzi 1, I-56124 Pisa, Italy 2) Dipartimento di Chimica, Universita Federico II, Complesso Universitario Monte S. Angelo, Via Cintia, I-80126 Napoli, Italy, 3) Laboratoire Francis Perrin, CEA/DSM/DRECAM/SPAM - CNRS URA 2453, CEA Saclay, F-91191 Gif-sur-Yvette, France 4) Istituto di Biostrutture e Bioimmagini-CNR, Via Mezzocannone 6 I-80134 Napoli, Italy (literal)

Titolo

• Solvent effect on the singlet excited state lifetimes of nucleic acid bases: a computational study of 5-fluorouracil and uracil in acetonitrile and water (literal)

Abstract

• The first comprehensive quantum mechanical study of solvent effect on the behavior of the two lowest energy excited states of uracil derivatives is presented. The absorption and emission spectra of uracil and 5-fluorouracil in acetonitrile and water solution have been computed at the TD-DFT level, using the Polarizable Continuum Model (PCM) to treat bulk solvent effect. The computed spectra and the solvent shifts provided by our method are close to their experimental counterpart. S0/S1 conical intersection, located in the presence of hydrogen bonded solvent molecules by CASSCF (8/8) calculations, indicates that the mechanism of ground state recovery, involving out of plane motion of the 5 substituent, does not depend on the nature of the solvent. Extensive explorations of the excited state surfaces in the FC region show that solvent can modulate the accessibility of an additional decay channel, involving a dark n/ƒà* excited state, providing a unifying explanation for the experimental trend of 5-fluorouracil excited state lifetime in different solvents. The microscopic mechanisms underlying solvent effect on the excited state behavior of nucleobases are discussed. (literal)

Prodotto di

• Sistemi sintetici riconoscibili da target biologici (PM.P01.003.001) (Modulo)
• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Institute of biostructure and bioimaging (IBB) (Istituto)
• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (Modulo)

Autore CNR

• ROBERTO IMPROTA (Persona)
• FABRIZIO SANTORO (Persona)

Incoming links:

Prodotto

• Istituto per i processi chimico-fisici (IPCF) (Istituto)
• Institute of biostructure and bioimaging (IBB) (Istituto)
• Modellizzazione di proprietà e reattività di molecole biologiche e biomimetiche (MD.P01.013.001) (Modulo)
• Sistemi sintetici riconoscibili da target biologici (PM.P01.003.001) (Modulo)

Autore CNR di

• ROBERTO IMPROTA (Persona)
• FABRIZIO SANTORO (Persona)

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

• Journal of the American Chemical Society (Rivista)