UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista)

Type
Label
  • UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Alternative label
  • Barone V. (a), Improta R. (b), Morelli G. (a), Santoro F. (c) (2007)
    UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach
    in Theoretical Chemistry accounts (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Barone V. (a), Improta R. (b), Morelli G. (a), Santoro F. (c) (literal)
Pagina inizio
  • 143 (literal)
Pagina fine
  • 148 (literal)
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  • 118 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (a) Dipartimento di Chimica and INSTM, Universita` di Napoli “Federico II”, Complesso Universitario di Monte S. Angelo, Via Cintia, I- 80126 Napoli, Italy (b)Istituto di Biostrutture e Bioimmagini - CNR, via Mezzocannone 16, I-80134 Napoli, Italy (c)Istituto per i Processi Chimico-Fisici – CNR, Area della Ricerca del CNR, via Moruzzi 1,I- 56124 Pisa, Italy (literal)
Titolo
  • UV-vis spectra of p-benzosemiquinone radical anion in solution by a TD-DFT/PCM approach (literal)
Abstract
  • Excited electronic states of the anion radical of para-benzoquinone were studied by time dependent density functional theory (TD-DFT) including bulk solvent effects by the polarizable continuum model (PCM). The computed vertical excitation energies for the first four low-lying doublet states are in good agreement with previous post-Hartree-Fock computations. Geometry optimization of excited states and inclusion of solvent effects lead to remarkable agreement between computed adiabatic transition energies and experimental band maxima. Together with their specific interest, the results point out the reliability of TD-DFT/PCM approach for valence excitations and the need to take geometry relaxation and solvent effects into the proper account for a meaningful comparison between computed and experimental absorption spectra. (literal)
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