Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi

• 10.1002/chem.200501583 (literal)

Alternative label

• Alessandro Bagno; Federico Rastrelli; Giacomo Saielli (2006)
  Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances
  in Chemistry - A European Journal; WILEY-V C H VERLAG GMBH, WEINHEIM (Germania)
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Alessandro Bagno; Federico Rastrelli; Giacomo Saielli (literal)

Pagina inizio

• 5514 (literal)

Pagina fine

• 5525 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#url

• http://onlinelibrary.wiley.com/doi/10.1002/chem.200501583/abstract (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 12 (literal)

Rivista

• Chemistry - A European Journal (Rivista)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali

• 12 (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo

• 21 (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 (Italy) Istituto per la Tecnologia delle Membrane del CNR Sezione di Padova, Via Marzolo, 1 - 35131 Padova (Italy) (literal)

Titolo

• Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances (literal)

Abstract

• The NMR parameters (1H and 13Cchemical shifts and coupling constants) for a series of naturally occurring molecules have been calculated mostly with DFT methods, and their spectra compared with available experimental ones. The comparison includes strychnine as a test case, as well as some examples of recently isolated natural products (corianlactone, daphnipaxinin, boletunone B) featuring unusual and/or crowded structures and, in the case of boletunone B, being the subject of a recent revision. Whenever experimental spectra were obtained in polar solvents, the calculation of NMR parameters was also carried out with the Integral Equation-Formalism Polarizable Continuum Model (IEF-PCM) continuum method. The computed results generally show a good agreement with experiment, as judged not only by statistical parameters but also by visual comparison of line spectra. The origin of the remaining discrepancies is attributed to the incomplete modeling of conformational and specific solvent effects. (literal)

Editore

• WILEY-V C H VERLAG GMBH (Editore)

Prodotto di

• Sintesi di nuove membrane artificiali anche con proprietà catalitiche proprietà di trasporto, separazioni molecolari (PM.P02.007.001) (Modulo)
• Institute on membrane technology (ITM) (Istituto)

Autore CNR

• GIACOMO SAIELLI (Unità di personale interno)

Insieme di parole chiave

• Keywords of "Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances" (Insieme di parole chiave)

Incoming links:

Prodotto

• Institute on membrane technology (ITM) (Istituto)
• Sintesi di nuove membrane artificiali anche con proprietà catalitiche proprietà di trasporto, separazioni molecolari (PM.P02.007.001) (Modulo)

Autore CNR di

• GIACOMO SAIELLI (Unità di personale interno)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi

• Chemistry - A European Journal (Rivista)

Editore di

• WILEY-V C H VERLAG GMBH (Editore)

Insieme di parole chiave di

• Keywords of "Toward the complete prediction of the 1H and 13C NMR spectra of complex organic molecules by DFT methods. Application to natural substances" (Insieme di parole chiave)