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Pair‐induced chemical shifts (pairwise corrections) and an additivity scheme for the estimation of aromatic 1 H NMR shifts in polysubstituted benzenes with two or more vicinal substituents
Author(s) -
Guy Robert G.
Publication year - 1993
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260310618
Subject(s) - vicinal , chemistry , additive function , chemical shift , substituent , pairwise comparison , ring (chemistry) , stereochemistry , computational chemistry , organic chemistry , mathematics , mathematical analysis , statistics
The aromatic 1 H 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, NH 2 , NHCOMe, NO 2 , OH, OMe, Me, CHO, COMe, CN, Ph). Using these parameters and a simple additivity scheme, 617 ring 1 H shifts in polysubstituted benzenes with two or more vicinal substituents were reliably predicted with an average standard deviation of 0.08 ppm.