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Additional pitfalls of using 1,1‐ADEQUATE for structure elucidation
Author(s) -
Cohen Ryan D.,
Saurí Josep,
Huff Chelsea A.,
Krska Shane W.,
Martin Gary E.
Publication year - 2016
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.4470
Subject(s) - chemistry , carbon 13 nmr , carbon fibers , computational chemistry , statistical physics , stereochemistry , algorithm , physics , composite number , computer science
1,1‐ADEQUATE is a powerful and robust NMR experiment to establish carbon–carbon connectivities using modest sample quantities when cryogenic probe technology is available. Yet potential pitfalls of applying this method are not widely appreciated, such as weak or missing 1 J CC correlations in strongly coupled 13 C‐ 13 C AB spin systems and unusually large multi‐bond ( n J CC ) correlations associated with particular functional groups. These large n J CC correlations observed in 1,1‐ADEQUATE spectra could be mistaken for 1 J CC correlations. Copyright © 2016 John Wiley & Sons, Ltd.