Correlation Between Experimental and DFT/GIAO Computed C NMR Chemical Shifts of Organic Compounds. Effects of Asymmetry
نویسندگان
چکیده
Abstract: The experimental C chemical shifts of five different series of organic compounds are compared with predicted C 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 improves 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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