Comparison of GIAO and CSGT for calculating (13) C and (15) N nuclear magnetic resonance chemical shifts of substituent neutral 5-aminotetrazole and 5-nitrotetrazole compounds.
Magn Reson Chem
; 50(1): 16-21, 2012 Jan.
Article
en En
| MEDLINE
| ID: mdl-22271300
ABSTRACT
The comparison of the gauge-including atomic orbital (GIAO) and the continuous set of gauge transformation methods for calculating nuclear magnetic chemical shifts (CSs) mainly at density functional levels of theory are presented. Isotropic (13) C and (15) N magnetic CS for 14 compounds of tetrazoles are reported. Compared with establishing a convenient and consistent protocol to be employed for confirming the experimental (13) C and (15) N NMR spectra of tetrazole compounds, different combinations of functionals and basis sets were considered. The most reliable results were obtained at GIAO/B3LYP/aug-cc-pVDZ with integral equation formulation for the polarizable continuum model (PCM), which has the smallest root mean square errors and can be used to calculate (13) C and (15) N NMR CS with a very high accuracy for tetrazoles. These results show that the accurately calculated (15) N NMR CS of tetrazoles could be used for the evaluation of the intrinsic relationship between structure and explosive properties.
Texto completo:
1
Colección:
01-internacional
Banco de datos:
MEDLINE
Asunto principal:
Teoría Cuántica
/
Tetrazoles
Tipo de estudio:
Prognostic_studies
Idioma:
En
Revista:
Magn Reson Chem
Asunto de la revista:
QUIMICA
Año:
2012
Tipo del documento:
Article
País de afiliación:
China