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- Title
UV-vis spectra of p-benzoquinone anion radical in solution by a TD-DFT/PCM approach.
- Authors
Barone, Vincenzo; Improta, Roberto; Morelli, Giovanni; Santoro, Fabrizio
- 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 a 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.
- Subjects
QUINONE; ABSORPTION spectra; DENSITY functionals; EXCITON theory; EXCITED state chemistry; PHYSICAL &; theoretical chemistry
- Publication
Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, Vol 118, Issue 1, p143
- ISSN
1432-881X
- Publication type
Article
- DOI
10.1007/s00214-007-0257-y