A TDDFT study of the excited states of DNA bases and their assemblies (Articolo in rivista)

Type
Label
  • A TDDFT study of the excited states of DNA bases and their assemblies (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp056120g (literal)
Alternative label
  • Varsano, D; Di Felice, R; Marques, MAL; Rubio, A (2006)
    A TDDFT study of the excited states of DNA bases and their assemblies
    in The journal of physical chemistry. B; ACS, American chemical society, Washington, DC (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Varsano, D; Di Felice, R; Marques, MAL; Rubio, A (literal)
Pagina inizio
  • 7129 (literal)
Pagina fine
  • 7138 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 110 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Univ Pais Vasco, Fac Quim, Dept Fis Mat, E-20080 San Sebastian, Spain; DIPC, E-20080 San Sebastian, Spain; CNR, INFM, ETSF, Natl Ctr Nanostruct & Biosyst Surfaces, I-41100 Modena, Italy; Univ Coimbra, Dept Fis, Ctr Fis Computac, P-3004516 Coimbra, Portugal; Free Univ Berlin, Inst Theoret Phys, D-14195 Berlin, Germany (literal)
Titolo
  • A TDDFT study of the excited states of DNA bases and their assemblies (literal)
Abstract
  • We present a detailed study of the optical absorption spectra of DNA bases and base pairs, carried out by means of time dependent density functional theory. The spectra for the isolated bases are compared to available theoretical and experimental data and used to assess the accuracy of the method and the quality of the exchange-correlation functional. Our approach turns out to be a reliable tool to describe the response of the nucleobases. Furthermore, we analyze in detail the impact of hydrogen bonding and pi-stacking in the calculated spectra for both Watson-Crick base pairs and Watson-Crick stacked assemblies. We show that the reduction of the UV absorption intensity (hypochromicity) for light polarized along the base-pair plane depends strongly on the type of interaction. For light polarized perpendicular to the basal plane, the hypochromicity effect is reduced, but another characteristic is found, namely a blue shift of the optical spectrum of the base-assembly compared to that of the isolated bases. The use of optical tools as fingerprints for the characterization of the structure (and type of interaction) is extensively discussed. (literal)
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