Correlation between experimental and DFT/GIAO computed 13c NMR chemical shifts of organic compounds. Effects of asymmetry

E. BORKOWSKI,; M.A. ALVAREZ; F. D. SUVIRE; R. D. ENRIZ

Open Natural Products Journal

Bentham Science

Año: 2012 vol. 5 p. 1 - 6

1874-8481

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 δ calc and δ exp. Although the inclusion of asymmetry im-proves this correlation, such enhancement was not observed for all the 54 tested compounds. We found σ RMS, a parameter related with the structural feature of the whole molecule, which could indicate the benefits of including asymmetry in these calculations. © Borkowski et al.; Licensee Bentham Open.