Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS(+)] (Articolo in rivista)

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  • Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS(+)] (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Alternative label
  • Nunzi, F.; Fantacci, S.; DeAngelis, F.; Sgamellotti, A.; Cariati, E.; Ugo, R.; Macchi, P. (2008)
    Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS(+)]
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Nunzi, F.; Fantacci, S.; DeAngelis, F.; Sgamellotti, A.; Cariati, E.; Ugo, R.; Macchi, P. (literal)
Pagina inizio
  • 1213 (literal)
Pagina fine
  • 1226 (literal)
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  • 112 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#note
  • DOI: 10.1021/jp073748d (literal)
Note
  • ISI Web of Science (WOS) (literal)
Titolo
  • Theoretical investigations of the effects of J-aggregation on the linear and nonlinear optical properties of E-4-(4-dimethylaminostyryl)-1-methylpyridinium [DAMS(+)] (literal)
Abstract
  • J-type aggregation of organic chromophores into inorganic host matrixes provides a useful route toward materials showing strong second-order nonlinear optical (NLO) response. The increased NLO response of J-aggregates is related to the peculiar arrangement of the NLO-phores into the host matrix, which produces the appearance of a narrow and intense band in the material electronic absorption spectrum, red-shifted with respect to the main absorption band of the isolated NLO-phore. A theoretical investigation, based on DFT, TDDFT, and ZINDO calculations on the relationship between the structural features of various [DAMS(+)] ([DAMS(+)] = E-4-(4-dimethylaminostyryl)-1-methylpyridinium) dimeric or oligomeric aggregates and their linear and nonlinear optical properties shows that the appearance of a new red-shifted absorption band, typical of J-aggregation, is associated with interchromophoric transitions of charge-transfer character, due to the splitting of HOMO and LUMO levels. The intensity of this latter band increases by increasing the number of NLO-phores in a model of oligomeric arrangement of J-aggregates. The calculated quadratic hyperpolarizabilities for the mostly responsive J-type trimeric aggregates of [DAMS(+)] are found to largely exceed that of three isolated NLO-phores, confirming a cooperative NLO strong contribution due to J-aggregation. Finally, our DFT and TDDFT calculations on eclipsed or with opposite dipole dimeric H-aggregates of [DAMS(+)] show a splitting of HOMO and LUMO levels, which gives place to interchromophoric transitions of charge-transfer character but blue-shifted, as observed experimentally. (literal)
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