Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (Articolo in rivista)

Type
Label
  • Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp7098569 (literal)
Alternative label
  • Improta Roberto (a) , Vincenzo Barone (a), Fabrizio Santoro (b) (2007)
    Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method
    in The journal of physical chemistry. B
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Improta Roberto (a) , Vincenzo Barone (a), Fabrizio Santoro (b) (literal)
Pagina inizio
  • 14080 (literal)
Pagina fine
  • 14082 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 111 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (a) Dipartimento di Chimica, Università Federico II, Complesso Monte S. Angelo, via Cintia, I-80126 Napoli, Italy, (b) Istituto per i Processi Chimico-Fisici - CNR, Area della Ricerca del CNR Via Moruzzi,1 I-56124 Pisa, Italy. (literal)
Titolo
  • Accurate Steady-State and Zero-Time Fluorescence Spectra of Large Molecules in Solution by a First-Principle Computational Method (literal)
Abstract
  • We report the first-principle calculation and analysis of the vibrationally-resolved steady-state absorption and fluorescence spectra, and of the zero-time fluorescence spectrum of a sizeable molecule, Coumarin C153, in two different solvents. Our approach, bringing together the most recent developments in the fields of Time Dependent Density Functional Theory and of polarizable continuum solvent models, with an efficient method for the computation of vibrational contributions to transition intensities, allows a remarkable agreement with experiments, both concerning the lineshapes and the solvatochromic and Stokes shifts. The method is also able to nicely describe the solvent relaxation effect on the fluorescence spectra, perfectly reproducing the energy shift between zero-time and steady-state fluorescence (literal)
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