Correlation Between Experimental and DFT/GIAO Computed 13C NMR Chemical Shifts of Organic Compounds. Effects of Asymmetry

EDUARDO J. BORKOWSKI, MARíA A. ALVAREZ, FERNANDO D. SUVIRE, AND RICARDO D. ENRIZ

The Open Natural Products Journal

Bentham Science Publishers Ltd

Lugar: Dubai; Año: 2012 vol. 5 p. 1 - 6

1874-8481

The experimental 13C chemical shifts of five different series of organic compounds are compared with predicted 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 äcalc and äexp. Although the inclusion of asymmetry improves this correlation, such enhancement was not observed for all the 54 tested compounds. We found sRMS, a parameter related with the structural feature of the whole molecule, which could indicate the benefits of including asymmetry in these calculations.