Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine (Articolo in rivista)

Type
Label
  • Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/chir.22200 (literal)
Alternative label
  • Egidi, Franco; Bloino, Julien; Cappelli, Chiara; Barone, Vincenzo (2013)
    Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine
    in Chirality (N.Y., N.Y. Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Egidi, Franco; Bloino, Julien; Cappelli, Chiara; Barone, Vincenzo (literal)
Pagina inizio
  • 701 (literal)
Pagina fine
  • 708 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 25 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 8 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 11 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Scuola Normale Superiore di Pisa; Consiglio Nazionale delle Ricerche (CNR); University of Pisa (literal)
Titolo
  • Development of a Virtual Spectrometer for Chiroptical Spectroscopies: The Case of Nicotine (literal)
Abstract
  • The impressive advances of computational spectroscopy in most recent years are providing robust and user-friendly multifrequency virtual spectrometers, which can also be used by nonspecialists to complement experimental studies. At the heart of these developments there are latest-generation models based on Density Functional Theory for the proper treatment of stereo-electronic effects, coupled to the polarizable continuum model to deal with bulk solvent effects, and low-order perturbative treatments of anharmonic effects. Continuing our efforts to increase the range of application of virtual spectrometers, we report here about chiroptical spectroscopies with special reference to optical rotation and vibrational circular dichroism. The capabilities and possible limitations of our latest tool will be analyzed for the specific case of (S)-nicotine in vacuo and in different solvents. Chirality 25:701-708, 2013. (c) 2013 Wiley Periodicals, Inc. (literal)
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