Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (Articolo in rivista)

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  • Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/ic061147f (literal)
Alternative label
  • Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti; Elena Cariati; Renato Ugo; Peter C. Ford§ (2006)
    Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation
    in Inorganic chemistry
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti; Elena Cariati; Renato Ugo; Peter C. Ford§ (literal)
Pagina inizio
  • 10576 (literal)
Pagina fine
  • 10584 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/ic061147f (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 45 (literal)
Rivista
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  • 9 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 26 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto CNR di Scienze e Tecnologie Molecolari, c/o Dipartimento di Chimica, Università degli studi di Perugia, via Elce di Sotto, 8, I-60123 Perugia, Italy, Dipartimento di Chimica Inorganica, Metallorganica e Analitica dell'Università di Milano and Unità di Ricerca ISTM di Milano, via Venezian 21, I-20133 Milano, Italy, and Department of Chemistry and Biochemistry, University of California, Santa Barbara, California 93106-9510 (literal)
Titolo
  • Electronic transitions involved in the absorption spectrum and the dual luminescence of the tetranuclear cubane [Cu4I4(pyridine)4] cluster: a DFT/TDDFT investigation (literal)
Abstract
  • We present a combined density functional theory (DFT)/time-dependent density functional theory (TDDFT) study of the geometry, electronic structure, and absorption and emission properties of the tetranuclear \"cubane\" Cu4I4py4 (py ) pyridine) system. The geometry of the singlet ground state and of the two lowest triplet states of the title complex were optimized, followed by TDDFT excited-state calculations. This procedure allowed us to characterize the nature of the excited states involved in the absorption spectrum and those responsible for the dual emission bands observed for this complex. In agreement with earlier experimental proposals, we find that while in absorption the halide-to-pyridine charge-transfer excited state (XLCT*) has a lower energy than the cluster-centered excited state (CC*), a strong geometrical relaxation on the triplet cluster-centered state surface leads to a reverse order of the excited states in emission. (literal)
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