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Abstract HTML Views: 197 PDF Downloads: 111 Total Views/Downloads: 308
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 δRMS, a parameter related with the structural feature of the whole molecule, which could indicate the benefits of including asymmetry in these calculations.