Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (Articolo in rivista)

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  • Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1016/j.cplett.2007.08.096 (literal)
Alternative label
  • Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti; Maddalena Pizzotti; Francesca Tessore; Alessio Orbelli Biroli (2007)
    Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni)
    in Chemical physics letters (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Filippo De Angelis; Simona Fantacci; Antonio Sgamellotti; Maddalena Pizzotti; Francesca Tessore; Alessio Orbelli Biroli (literal)
Pagina inizio
  • 10 (literal)
Pagina fine
  • 15 (literal)
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  • http://www.sciencedirect.com/science/article/pii/S0009261407011918 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 447 (literal)
Rivista
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  • 6 (literal)
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  • 1-3 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Istituto di Scienze e Tecnologie Molecolari del CNR, c/o Dipartimento di Chimica, Università di Perugia, Via Elce di Sotto 8, I-06123 Perugia, Italy Dipartimento di Chimica Inorganica, Metallorganica e Analitica, UdR dell'INSTM di Milano and Istituto di Scienze e Tecnologie Molecolari del CNR, via Venezian 21, 20133 Milano, Italy (literal)
Titolo
  • Time-dependent and coupled-perturbed DFT and HF investigations on the absorption spectrum and non-linear optical properties of push-pull M(II)-porphyrin complexes (M = Zn, Cu, Ni) (literal)
Abstract
  • We report time-dependent (TD) and coupled-perturbed (CP) DFT/HF investigations, on the linear and non-linear optical properties of M(II)-complexes of [5-[(4 0 -dimethylaminophenyl)-ethynyl]-15-[(4 00 -nitrophenyl)ethynyl]-10,20-diphenylporphyrin], with M = Zn, Cu, Ni. The TD-DFT absorption spectrum is in good agreement with the experimental one, allowing us to identify the transitions mainly responsible of the NLO response. CP-DFT/CP-HF calculations provide similar hyperpolarizability values for the three complexes, suggesting an irrelevant role of the metal center. A sharp hyperpolarizability increase is calculated at an incident laser wavelength of 1.064 lm compared to 1.907 lm, which seems to be responsible for the large differences between Zn, Cu and Ni complexes reported experimentally. (literal)
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