✦ LIBER ✦
Pair-induced chemical shifts (pairwise corrections) and an additivity scheme for the estimation of aromatic 1H NMR shifts in polysubstituted benzenes with two or more vicinal substituents
✍ Scribed by Robert G. Guy
- Publisher
- John Wiley and Sons
- Year
- 1993
- Tongue
- English
- Weight
- 268 KB
- Volume
- 31
- Category
- Article
- ISSN
- 0749-1581
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✦ Synopsis
Abstract
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.