Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A (Articolo in rivista)

Type
Label
  • Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A (Articolo in rivista) (literal)
Anno
  • 2008-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1002/chem.200801272 (literal)
Alternative label
  • Tähtinen, P., Saielli, G., Guella, G., Mancini, I., Bagno, A. (2008)
    Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A
    in Chemistry - A European Journal
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Tähtinen, P., Saielli, G., Guella, G., Mancini, I., Bagno, A. (literal)
Pagina inizio
  • 10445 (literal)
Pagina fine
  • 10452 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 14 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Scienze Chimiche Universit? di Padova via Marzolo 1, 35131 Padova (Italy) Department of Chemistry, University of Turku Vatselankatu 2, 20014 Turku (Finland) Istituto CNR per la Tecnologia delle Membrane, Sezione di Padova via Marzolo 1, 35131 Padova (Italy) Laboratorio di Chimica Bioorganica Dipartimento di Fisica, Universit? di Trento via Sommarive 14, 38050 Povo-Trento (Italy) (literal)
Titolo
  • Computational NMR Spectroscopy of Organoarsenicals and the Natural Polyarsenic Compound Arsenicin A (literal)
Abstract
  • The 1H and 13C NMR chemical shifts and coupling constants of a series of organoarsenic compounds were calculated with DFT methods and compared with available experimental spectra. We show that non-relativistic methods successfully model the NMR spectra of these molecules; relativistic spin-orbit effects are small but appreciable for 13C shifts, and their inclusion is beneficial. Application of the same methods of calculation to the intriguing natural polyarsenic compound arsen- ACHTUNGTRENUNGicin A allowed several viable alternative structures to be ruled out and thereby confirmed the previously suggested adamantane-like structure of arsenACHTUNGTRENUNGicin A. These results not only reinforce the known predictive power of DFT NMR calculations, but also open the way for the investigation of other naturally occurring molecules with unusual structures outside the scope of empirical methods. (literal)
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