Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches (Articolo in rivista)

Type

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

Label

• Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches (Articolo in rivista) (literal)

Anno

• 2008-01-01T00:00:00+01:00 (literal)

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

• 10.1002/jcc.20804 (literal)

Alternative label

• M. Piacenza ; F. Della Sala ; E. Fabiano ; T. Maiolo ; G. Gigli (2008)
  Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches
  in Journal of computational chemistry
  (literal)

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

• M. Piacenza ; F. Della Sala ; E. Fabiano ; T. Maiolo ; G. Gigli (literal)

Pagina inizio

• 451 (literal)

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

• http://onlinelibrary.wiley.com/doi/10.1002/jcc.20804/abstract (literal)

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

• 29 (literal)

Rivista

• Journal of computational chemistry (Rivista)

Note

• Scopus (literal)
• ISI Web of Science (WOS) (literal)

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

• National Nanotechnology Laboratory of INFM, Distretto Tecnologico ISUFI, Università degli Studi di Lecce, Via per Arnesano, I-73100 Lecce, Italy Dipartimento di Fisica, Università degli Studi di Lecce, Via per Arnesano, I-73100 Lecce, Italy Max-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim/Ruhr, Germany (literal)

Titolo

• Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches (literal)

Abstract

• The influence of methyl or phenyl substitution in ?-position of dioxygenated terthiophene and diphenylthiophene on the optical properties is investigated by first-principles calculations. We compare the approximated singles and doubles coupled cluster (CC2) approach with time-dependent density functional theory methods. CC2 reproduces experimental excitation energies with an accuracy of 0.1 eV. We find that the different substituents modify the inter-ring torsional angle which in turn strongly influences the excitation energies. The steric contribution to the excitation energies have been separated from the total substituent effects. (literal)

Autore CNR

• GIUSEPPE GIGLI (Unità di personale esterno)
• EDUARDO FABIANO (Unità di personale interno)
• FABIO DELLA SALA (Persona)

Insieme di parole chiave

• Parole chiave di "Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• FABIO DELLA SALA (Persona)
• GIUSEPPE GIGLI (Unità di personale esterno)
• EDUARDO FABIANO (Unità di personale interno)

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

• Journal of computational chemistry (Rivista)

Insieme di parole chiave di

• Parole chiave di "Torsional effects on excitation energies of thiophene derivatives induced by beta-substituents: comparison between time-dependent density functional theory and approximated coupled cluster approaches" (Insieme di parole chiave)