Issue 11, 1989
From the journal:

Journal of the Chemical Society, Perkin Transactions 2

Studies of 13C n.m.r. substituent chemical shifts of disubstituted benzenes using multivariate data analysis

Dan Johnels,   Ulf Edlund,   Erik Johansson  and  Marina Cocchi  

Abstract

The non-additivity in the 13C substituent chemical shifts (SCS) of 1,3-and 1,4-disubstituted benzenes has been studied using multivariate data analytical methods. Most of the non-additivity is systematic and can be predicted with high accuracy (0.2 ppm) from carbon shifts of monosubstituted benzenes. This means that no additional substituent effects are needed and that the non-additivity contributions of the SCS are clustered in the same way as previously noticed for 13C SCS in monosubstituted benzenes.

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Article information

DOI
https://doi.org/10.1039/P29890001773
Article type
Paper

J. Chem. Soc., Perkin Trans. 2, 1989, 1773-1777

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Studies of 13C n.m.r. substituent chemical shifts of disubstituted benzenes using multivariate data analysis

D. Johnels, U. Edlund, E. Johansson and M. Cocchi, J. Chem. Soc., Perkin Trans. 2, 1989, 1773 DOI: 10.1039/P29890001773

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