http://www.cnr.it/ontology/cnr/individuo/prodotto/ID55069
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
- Pagina fine
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
- 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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