Substituent effects on 1H and 13C NMR chemical shifts in α-monosubstituted phenyl acetates by principal component analysis (PCA)

Principal component analysis is applied to α-monosubstituted phenyl acetates (Y-CH2CO2Ph) where the observed chemical shifts for the α-carbon atom, the carbonyl carbon, and the α-hydrogen atoms are correlated with theoretically derived molecular properties. The effects on 1H and 13C NMR chemical shifts of 11 α-substituents (F, Cl, Br, I, OMe, OEt, SEt, NMe2, NEt2, Me, and Et) were investigated. A strong grouping of the same heteroatom substituents is observed, showing the chemical shift dependence on the type of substituent.