An Additive Edge Correction for the Influence Potential of Trees

Pair-induced chemical shifts (pairwise c

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

✍ Robert G. Guy 📂 Article 📅 1993 🏛 John Wiley and Sons 🌐 English ⚖ 268 KB

## 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