The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution (Articolo in rivista)

Type

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

Label

• The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

Alternative label

• Improta, R (2008)
  The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution
  in PCCP. Physical chemistry chemical physics (Print)
  (literal)

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

• Improta, R (literal)

Pagina inizio

• 2656 (literal)

Pagina fine

• 2664 (literal)

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• 10 (literal)

Rivista

• PCCP. Physical chemistry chemical physics (Rivista)

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• 19 (literal)

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• Pubblicazione su rivista internazionale (literal)

Note

• ISI Web of Science (WOS) (literal)

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• IBB CNR (literal)

Titolo

• The excited states of pi-stacked 9-methyl adenine oligomers: a TD-DFT study in aqueous solution (literal)

Abstract

• An extensive PCM/TD-DFT study of the excited states of p-stacked 9-methyladenine oligomers (from the dimer up to the pentamer), adopting the B-DNA conformation, is reported. Linear response PCM/TD-PBE0 calculations provide a reliable description of the stacking effect on the bright excited states but PBE0, when compared to CAM-B3LYP, LC-oPBE and M052X functionals, overestimates the stability of the electronic states with inter-monomer charge transfer (CT) character. On the other hand, state specific PCM/TD-DFT calculations confirm that the lowest energy excited state of the dimer corresponds to a dark excimer produced by intermonomer CT between two stacked bases. Confirming the experimental indications, the spectroscopic states of the oligomers are delocalized over multiple bases. (literal)

Prodotto di

• Institute of biostructure and bioimaging (IBB) (Istituto)
• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (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)
• Le proprietà magnetiche di radicali di interesse biologico ed ambientale: un approccio multiscala (PM.P07.005.003) (Modulo)

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

• PCCP. Physical chemistry chemical physics (Rivista)