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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)
- Type
- Label
- 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
- Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
- Alessandro Bagno; Federico Rastrelli; Giacomo Saielli (literal)
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- http://pubs.acs.org/doi/abs/10.1021/jo071129v (literal)
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- Scopu (literal)
- ISI Web of Science (WOS) (literal)
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- 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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