PAIR-INDUCED CHEMICAL-SHIFTS (PAIRWISE CORRECTIONS) AND AN ADDITIVITYSCHEME FOR THE ESTIMATION OF AROMATIC H-1-NMR SHIFTS IN POLYSUBSTITUTED BENZENES WITH 2 OR MORE VICINAL SUBSTITUENTS
Rg. Guy, PAIR-INDUCED CHEMICAL-SHIFTS (PAIRWISE CORRECTIONS) AND AN ADDITIVITYSCHEME FOR THE ESTIMATION OF AROMATIC H-1-NMR SHIFTS IN POLYSUBSTITUTED BENZENES WITH 2 OR MORE VICINAL SUBSTITUENTS, Magnetic resonance in chemistry, 31(6), 1993, pp. 610-612
The aromatic H-1 NMR shifts of ortho-disubstituted benzenes were used
to derive 285 pair-induced chemical shifts (pairwise corrections) for
vicinal pairs of the substituent set (F, Cl, Br, I, NH2, NHCOMe, NO2,
OH, OMe, Me, CHO, COMe, CN, Ph). Using these parameters and a simple a
dditivity scheme, 617 ring H-1 shifts in polysubstituted benzenes with
two or more vicinal substituents were reliably predicted with an aver
age standard deviation of 0.08 ppm.