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.
Studies of 13C NMR Substituent Chemical Shifts of Disubstituted Benzenes Using Multivariate Data Analysis / D., Jonhels; U., Edlund; E., Johansson; Cocchi, Marina. - In: JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS II. - ISSN 0300-9580. - STAMPA. - 11:(1989), pp. 1773-1777. [10.1039/P29890001773]
Studies of 13C NMR Substituent Chemical Shifts of Disubstituted Benzenes Using Multivariate Data Analysis
COCCHI, Marina
1989
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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