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13 ‐C‐Chemical Shift/Charge Correlations in Unsaturated Systems as Obtained by Semiempirical MO‐Methods: A Reinvestigation
Author(s) -
Baumann Harold,
Olsen Henrik
Publication year - 1980
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19800630810
Subject(s) - chemistry , chemical shift , diamagnetism , charge (physics) , paramagnetism , linear correlation , analytical chemistry (journal) , computational chemistry , condensed matter physics , organic chemistry , statistics , quantum mechanics , magnetic field , physics , mathematics
The Spiesecke & Schneider relationship between charge and 13 C‐chemical shifts has been widely used in recent years. In the present work a set of 20 organic compounds with a total of 50 different chemical shifts has been investigated with respect to the applicability of this relation. Attempted correlation between 13 C‐shifts and charges indicated that the proportionality constant highly depends on the MO‐method used. In order to circumvent these problems paramagnetic shifts were computed using standard techniques. The effect of including a diamagnetic shift correction is discussed.