Application of the multi-standard methodology for calculating 1H NMR chemical shifts.
J Org Chem
; 77(14): 6059-65, 2012 Jul 20.
Article
em En
| MEDLINE
| ID: mdl-22713105
Gauge including atomic orbitals (GIAO) (1)H NMR chemical shift calculations have been performed for 66 organic compounds at 72 different levels of theory using the multi-standard approach (MSTD) previously developed for (13)C NMR. This straightforward computational technique involves the combination of methanol and benzene as standards. The studied methodology has been shown to predict (1)H NMR chemical shifts efficiently at different levels of theory.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Compostos Orgânicos
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Org Chem
Ano de publicação:
2012
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Estados Unidos