Abstract: 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 (Q_ext) 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.

Key words: ¹³C NMR, atomic electronegativity interaction vector, γ parameter, aliphatic ether