Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (Articolo in rivista)

Type
Label
  • Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ct4005799 (literal)
Alternative label
  • De Mitri, Nicola; Monti, Susanna; Prampolini, Giacomo; Barone, Vincenzo (2013)
    Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach
    in Journal of chemical theory and computation
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • De Mitri, Nicola; Monti, Susanna; Prampolini, Giacomo; Barone, Vincenzo (literal)
Pagina inizio
  • 4507 (literal)
Pagina fine
  • 4516 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 9 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Super Pisa, I-56126 Pisa, Italy; Ist Chim Composti Organomet ICCOM CNR, Area Ric, I-56124 Pisa, Italy; Ist Proc Chim Fis IPCF CNR, Area Ric, I-56124 Pisa, Italy (literal)
Titolo
  • Absorption and Emission Spectra of a Flexible Dye in Solution: A Computational Time-Dependent Approach (literal)
Abstract
  • The spectroscopic properties of the organic chromophore 4-naphthoyloxy-1-methoxy-2,2,6,6-tetramethylpiperidine (NfO-TEMPO-Me) in toluene solution are explored through an integrated computational strategy combining a classical dynamic sampling with a quantum mechanical description within the framework of the time-dependent density functional theory (TDDFT) approach. The atomistic simulations are based on an accurately parametrized force field, specifically designed to represent the conformational behavior of the molecule in its ground and bright excited states, whereas TDDFT calculations are performed through a selected combination of hybrid functionals and basis sets to obtain optical spectra closely matching the experimental findings. Solvent effects, crucial to obtaining good accuracy, are taken into account through explicit molecules and polarizable continuum descriptions. Although, in the case of toluene, specific solvation is not fundamental, the detailed conformational sampling in solution has confirmed the importance of a dynamic description of the molecular geometry for a reliable description of the photophysical properties of the dye. The agreement between theoretical and experimental data is established, and a robust protocol for the prediction of the optical behavior of flexible fluorophores in solution is set. (literal)
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