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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)
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- 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)
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Piacenza, M; Della Sala, F; Fabiano, E; Maiolo, T; Gigli, G (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
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- Piacenza, M; Della Sala, F; Fabiano, E; Maiolo, T; Gigli, G (literal)
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- \"[Piacenza, M.; Della Sala, F.; Fabiano, E.; Gigli, G.] Univ Lecce, Natl Nanotechnol Lab, INFM, Distretto Tecnol ISUFI, I-73100 Lecce, Italy; [Maiolo, T.] Univ Lecce, Dipartimento Fis, I-73100 Lecce, Italy (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 beta-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. (C) 2007 Wiley Periodicals, Inc. (literal)
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