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

Authors
Citation
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
Citations number
28
Categorie Soggetti
Spectroscopy,Chemistry
ISSN journal
07491581
Volume
31
Issue
6
Year of publication
1993
Pages
610 - 612
Database
ISI
SICI code
0749-1581(1993)31:6<610:PC(CAA>2.0.ZU;2-W
Abstract
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.