Prediction of the 1H and 13C NMR spectra of a-D-glucose in water by DFT methods and MD simulations (Articolo in rivista)

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  • Prediction of the 1H and 13C NMR spectra of a-D-glucose in water by DFT methods and MD simulations (Articolo in rivista) (literal)
Anno
  • 2007-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jo071129v (literal)
Alternative label
  • Alessandro Bagno; Federico Rastrelli; Giacomo Saielli (2007)
    Prediction of the 1H and 13C NMR spectra of a-D-glucose in water by DFT methods and MD simulations
    in Journal of organic chemistry; American Chemical Society, Washington (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Alessandro Bagno; Federico Rastrelli; Giacomo Saielli (literal)
Pagina inizio
  • 7373 (literal)
Pagina fine
  • 7381 (literal)
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  • http://pubs.acs.org/doi/abs/10.1021/jo071129v (literal)
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  • 72 (literal)
Rivista
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  • 9 (literal)
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  • 19 (literal)
Note
  • Scopu (literal)
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • Dipartimento di Scienze Chimiche, Universita` di Padova, Via Marzolo, 1-35131 PadoVa, Italy, and Istituto per la Tecnologia delle Membrane del CNR, Sezione di PadoVa, Via Marzolo, 1-35131 PadoVa, Italy (literal)
Titolo
  • Prediction of the 1H and 13C NMR spectra of a-D-glucose in water by DFT methods and MD simulations (literal)
Abstract
  • We have applied computational protocols based on DFT and molecular dynamics simulations to the prediction of the alkyl 1H and 13C chemical shifts of R-D-glucose in water. Computed data have been compared with accurate experimental chemical shifts obtained in our laboratory. 13C chemical shifts do not show a marked solvent effect. In contrast, the results for 1H chemical shifts provided by structures optimized in the gas phase are only fair and point out that it is necessary to take into account both the flexibility of the glucose structure and the strong effect exerted by solvent water thereupon. Thus, molecular dynamics simulations were carried out to model both the internal geometry as well as the influence of solvent molecules on the conformational distribution of the solute. Snapshots from the simulation were used as input to DFT NMR calculations with varying degrees of sophistication. The most important factor that affects the accuracy of computed 1H chemical shifts is the solute geometry; the effect of the solvent on the shielding constants can be reasonably accounted for by self-consistent reaction field models without the need of explicitly including solvent molecules in the NMR property calculation. (literal)
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