A multi-standard approach for GIAO (13)C NMR calculations.
J Org Chem
; 74(19): 7254-60, 2009 Oct 02.
Article
em En
| MEDLINE
| ID: mdl-19725561
The influence of the reference standard employed in the calculation of (13)C NMR chemical shifts was investigated over a large variety of known organic compounds, using different quantum chemistry methods and basis sets. After detailed analysis of the collected data, we found that methanol and benzene are excellent reference standards for computing NMR shifts of sp(3)- and sp-sp(2)-hybridized carbon atoms, respectively. This multi-standard approach (MSTD) performs better than TMS in terms of accuracy and precision and also displays much lower dependence on the level of theory employed. The use of mPW1PW91/6-31G(d)//mPW1PW91/6-31G(d) level is recommended for accurate (13)C NMR chemical shift prediction at low computational cost.
Texto completo:
1
Coleções:
01-internacional
Base de dados:
MEDLINE
Assunto principal:
Compostos Orgânicos
/
Teoria Quântica
/
Simulação por Computador
/
Espectroscopia de Ressonância Magnética
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Org Chem
Ano de publicação:
2009
Tipo de documento:
Article
País de afiliação:
Argentina
País de publicação:
Estados Unidos