An atomic electronegative distance vector and carbon‐13 nuclear magnetic resonance chemical shifts of alcohols and alkanes

Abstract

AbstractA novel atomic electronegative distance vector (AEDV) has been developed to express the chemical environment of various chemically equivalent carbon atoms in alcohols and alkanes. Combining AEDV and γ parameter, four five‐parameter linear relationship equations of chemical shift for four types of carbon atom are created by using multiple linear regression. Correlation coefficients are R = 0.9887, 0.9972, 0.9918 and 0.9968 end roots of mean square error are RMS = 0.906, 0. 821, 1.091 and 1.091 of four types of carbons, i.e., type 1, 2, 3, and 4 for primary, secondary, tertiary, and quaternary carbons, respectively. The stability and prediction capacity for external samples of four models have been tested by cross‐validation.