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Substituent effects on 15 N and 13 C NMR chemical shifts of 5‐phenyl‐1,3,4‐oxathiazol‐2‐ones: a theoretical and spectroscopic study
Author(s) -
Markgraf J. Hodge,
Hong Lu,
Richardson David P.,
Schofield Mark H.
Publication year - 2007
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.2082
Subject(s) - chemistry , substituent , chemical shift , ring (chemistry) , computational chemistry , carbon 13 nmr , stereochemistry , organic chemistry
The synthesis and assignment of 15 N and 13 C NMR signals of the 1,3,4‐oxathiazol‐2‐one ring in a series of para ‐substituted 5‐phenyl derivatives are reported. DFT calculations of 15 N and 13 C chemical shifts correspond closely to observed values. Substituent effects are interpreted in terms of the Hammett correlation and calculated bond orders. Copyright © 2007 John Wiley & Sons, Ltd.