Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects (Articolo in rivista)

Type
Label
  • Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Piacenza, M; Zambianchi, M; Barbarella, G; Gigli, G; Della Sala, F (2008)
    Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Piacenza, M; Zambianchi, M; Barbarella, G; Gigli, G; Della Sala, F (literal)
Pagina inizio
  • 5363 (literal)
Pagina fine
  • 5373 (literal)
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  • 10 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • \"[Piacenza, M.; Gigli, G.; Della Sala, F.] Univ Salento, Distretto Tecnol ISUFI, CNR INFM, Natl Nanotechnol Lab, I-73100 Lecce, Italy; [Piacenza, M.; Gigli, G.] Univ Salento, Dipartimento Ingn Innovazione, I-73100 Lecce, Italy; [Zambianchi, M.; Barbarella, G.] CNR, Area Ric, ISOF, I-40129 Bologna, Italy (literal)
Titolo
  • Theoretical study on oligothiophene N-succinimidyl esters: size and push-pull effects (literal)
Abstract
  • We report a theoretical study on the optical properties of bithiophene and terthiophene N-succinimidyl esters, which have been functionalized with a methylsulfanyl group in the a or the beta positions. Time-dependent density functional theory (TD-DFT) and approximate coupled-cluster singles and doubles with the resolution of identity technique (RI-CC2) calculations have been performed in the ground and excited states. The RI-CC2 results for absorption and fluorescence energies are in better qualitative agreement with experiments, whereas TD-DFT does not correctly describe the higher energy part of the absorption spectra of beta-substituted bithiophenes, due to the presence of charge-transfer states. Systems functionalized at the a position show a large red-shift of the main absorption and fluorescence band and a larger Stokes-shift compared to the unsubstituted species. These effects are in most cases less pronounced for the beta-substituted structures. In particular, we found that the Stokes-shift of the alpha-substituted structures is larger than the one of the beta-substituted species due to a more planar orientation of the methylsulfanyl group with respect to the neighbouring thiophene in the excited state. (literal)
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