Calculation of ~(13)C NMR Chemical Shifts in Aliphatic Ether

Using atomic electronegativity interaction vector (AEIV) as a parameter to describe the local chemical microenvironment of carbon atoms and the γ parameter, we built a model to calculate 13C NMR chemical shifts in aliphatic ethers. The results obtained from 139 13C NMR chemical shifts in 17 aliphatic ethers showed that the correlation coefficients R of model's estimated value and leave-one-out (LOO) cross-validation (CV) predicted value are 0.995 7 and 0.994 2, respectively. Furthermore, the model was validated using the 13C NMR chemical shifts of 13C atoms in 5 other aliphatic ethers as testing samples, and the correlation coefficients (Qext) obtained was found to be 0.996 3. The results of this study showed that the parameter AEIV correlates well to the 13C NMR chemical shifts of aliphatic ether.