Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (Articolo in rivista)

Type
Label
  • Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (Articolo in rivista) (literal)
Anno
  • 2005-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp054250j (literal)
Alternative label
  • R. Improta(a), F. Santoro(b) (2005)
    Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study
    in The journal of physical chemistry. A
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • R. Improta(a), F. Santoro(b) (literal)
Pagina inizio
  • 10058 (literal)
Pagina fine
  • 10067 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url
  • http://pubs.acs.org/doi/abs/10.1021/jp054250j (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 109 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • (a) Istituto di Biostrutture e Biommagini del CNR, via Mezzocannone 6, I-80134 Napoli, Italy. (b)Istituto per i Processi Chimico-Fisici del CNR, Area della Ricerca del CNR di Pisa, via Moruzzi 1, I-56124 Pisa, Italy. E-mail: robimp@chemistry.unina.it, f.santoro@ipcf.cnr.it (literal)
Titolo
  • Excited state behavior of trans and cis isomers of stilbene and stiff-stilbene. A TD-DFT study (literal)
Abstract
  • The first part of the isomerization path on the two lowest excited states of trans and cis isomers of stilbene and stiff stilbene is investigated by means TD-PBE0 calculations in gas phase and in heptane solution. Solvent effect are taken into account by the PCM model. The excited-state optimized structures and the computed absorption and emission frequencies are in good agreement with the available experimental results. In all of the examined compounds a significant part of the isomerization process occurs on the HOMO$\rightarrow$LUMO bright state, whereas the role played by other single-excitation states appears negligible. The relative energy barriers on the isomerization paths are consistent with the experimental excited state lifetimes, suggesting an unifying picture of the isomerization process in stilbene-like molecules. (literal)
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