Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (Articolo in rivista)

Type
Label
  • Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (Articolo in rivista) (literal)
Anno
  • 2011-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1039/c1cp21475f (literal)
Alternative label
  • Pedone, Alfonso; Prampolini, Giacomo; Monti, Susanna; Barone, Vincenzo (2011)
    Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations
    in PCCP. Physical chemistry chemical physics (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Pedone, Alfonso; Prampolini, Giacomo; Monti, Susanna; Barone, Vincenzo (literal)
Pagina inizio
  • 16689 (literal)
Pagina fine
  • 16697 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 13 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 9 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 37 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Universita di Modena e Reggio Emilia; Scuola Normale Superiore di Pisa; Ist Chim Composti OrganoMetall ICCOM CNR (literal)
Titolo
  • Absorption and emission spectra of fluorescent silica nanoparticles from TD-DFT/MM/PCM calculations (literal)
Abstract
  • A multi-scale computational protocol, which combines Quantum Mechanics and Molecular Mechanics (QM/MM) calculations with the polarisable continuum model (PCM), has been used to study the tetramethylrhodamine isothiocyanate (TRITC) fluorophore, embedded in three different environments, namely in water, on an amorphous silica surface and covalently encapsulated in a silica nanoparticle (C dot). Absorption and emission spectra have been simulated by using TD-B3LYP/PCM calculations, performed on the TRITC ground and excited state geometries, optimized at the QM/MM level. The results are in good agreement with experimental data confirming the caging effect played by the silica shell on the mobility of the TRITC molecule when covalently encapsulated in silica nanoparticles. This could result in a decrease of the nonradiative decay rate and thus an increase of the quantum yield of the molecule. (literal)
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