Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path (Articolo in rivista)

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Label
  • Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path (Articolo in rivista) (literal)
Anno
  • 2012-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c2cp41522d (literal)
Alternative label
  • Weigel, Alexander; Pfaffe, Matthias; Sajadi,Mohsen; Mahrwald, Rainer; Improta, Roberto; Barone, Vincenzo; Polli,Dario; Cerullo, Giulio; Ernsting, Nikolaus P.; Santoro, Fabrizio (2012)
    Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Weigel, Alexander; Pfaffe, Matthias; Sajadi,Mohsen; Mahrwald, Rainer; Improta, Roberto; Barone, Vincenzo; Polli,Dario; Cerullo, Giulio; Ernsting, Nikolaus P.; Santoro, Fabrizio (literal)
Pagina inizio
  • 13350 (literal)
Pagina fine
  • 13364 (literal)
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  • 14 (literal)
Rivista
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  • 15 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Department of Chemistry, Humboldt-Universitaet zu Berlin, Brook-Taylor-Strasse 2, 12489 Berlin, Germany. CNR-Consiglio Nazionale delle Ricerche, Istituto di Biostrutture e Bioimmagini (IBB-CNR), Via Mezzocannone 16, 80134 Napoli, Italy Scuola Normale Superiore, piazza dei Cavalieri 7, 56126 Pisa, Italy IFN-CNR, Dipartimento di Fisica, Politecnico di Milano, p.zza Leonardo da Vinci 32, 20133 Milano, Italy CNR-Consiglio Nazionale delle Ricerche, Istituto di Chimica dei Composti OrganoMetallici (ICCOM-CNR), UOS di Pisa, Area della Ricerca, Via G. Moruzzi 1, I-56124 Pisa, Italy (literal)
Titolo
  • Barrierless photoisomerisation of the ''simplest cyanine'': Joining computational and femtosecond optical spectroscopies to trace the full reaction path (literal)
Abstract
  • The photoisomerisation of 1,10-diethyl-2,20-pyridocyanine, regarded by Brooker as the simplest cyanine, is examined in methanol by time-resolved experiments and PCM/TD-CAM-B3LYP calculations. Femtosecond transient absorption, fluorescence upconversion, and stimulated Raman scattering, all with broadband coverage, provide a panoramic view of the photoreaction. On the computational side, evolving distributions on an S1 minimum-energy path are obtained by solving the Smoluchowski equation for drift and diffusion of torsional motion. Absorption and fluorescence bandshapes are calculated and compared to the observations; near-quantitative agreement implies that the entire S1 path has been observed. Most importantly the global S1 minimum, i.e. the perpendicular ''phantom state'' P*, can be identified and characterized in this way. Internal conversion of P* (3.7 ps), assisted by solvent equilibration, leads to the hot ground state. Within 5 ps, vibrational bands of cis and trans isomers are recognized with the help of calculated Raman spectra. The differences between observed and simulated spectra are discussed. (literal)
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