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Increments for calculation of the 13 C NMR shifts of acetylated polyphenols considering steric interactions
Author(s) -
WegnerHambloch S.,
Glombitza K.W.
Publication year - 1985
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260230515
Subject(s) - chemistry , steric effects , chemical shift , polyphenol , computational chemistry , nuclear magnetic resonance spectroscopy , stereochemistry , carbon 13 nmr , organic chemistry , antioxidant
Considerable deviations in the values obtained are an inherent deficiency in the calculation of 13 C NMR chemical shifts of the polyphenolic phlorotannins from brown algae when using increments for monosubstituted aromatic substances. In order to account for steric interactions within this class of compounds, special increments have been developed by the use of multiple linear regression with dummy variables. With these 13 C NMR chemical shift increments, the occurrence of known and of hitherto unknown substitution patterns can be predicted.