INVESTIGADORES
ENRIZENRIZ] ricardoricardo] danieldaniel]
artículos
Título:
?Correlation between experimental and DFT/GIAO computed 13C NMR chemical shifts of organic compounds. Effects of asymmetry?
Autor/es:
BORKOWSKI EDUARDO; ALVAREZ, MAR{IA; SUVIRE FERNANDO; ENRIZENRIZ] RICARDORICARDO]
Revista:
Opena Natural Products Journal
Editorial:
betham
Referencias:
Año: 2012 vol. 5 p. 1 - 1
ISSN:
1874-8481
Resumen:
The experimental 13C chemical shifts of five different series of organic compounds are compared with pre-dicted 13C NMR chemical shifts obtained via empirically scaled GIAO shieldings. Our results indicate that the inclusion of a scaling factor allow to obtain an excellent correlation between δcalc and δexp. Although the inclusion of asymmetry im-proves this correlation, such enhancement was not observed for all the 54 tested compounds. We found RMS, a parameter related with the structural feature of the whole molecule, which could indicate the benefits of including asymmetry in these calculations
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