Premium
Inversion of 1 J CC correlations in 1,n‐ADEQUATE spectra
Author(s) -
Martin Gary E.,
Williamson R. Thomas,
Dormer Peter G.,
Bermel Wolfgang
Publication year - 2012
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.3840
Subject(s) - heteronuclear molecule , chemistry , protonation , spectral line , analytical chemistry (journal) , nuclear magnetic resonance , stereochemistry , nuclear magnetic resonance spectroscopy , physics , quantum mechanics , ion , organic chemistry
ADEQUATE experiments provide an alternative to the more commonly employed GHMBC experiment for the establishment of long‐range heteronuclear connectivities. The 1,1‐ADEQUATE experiment allows the unequivocal identification of both protonated and non‐protonated carbon resonances adjacent to a protonated carbon. The 1,n‐ADEQUATE experiment establishes correlations via an initial 1 J CH heteronuclear transfer followed by an n J CC out‐and‐back transfer, most typically, via three carbon–carbon bonds. Hence, the 1,n‐ADEQUATE experiment allows the equivalent of 4 J CH heteronuclear correlations to be probed when they are not observed in a GHMBC spectrum. Aside from the lower sensitivity of the 1,n‐ADEQUATE experiment relative to GHMBC experiments, the interpretation of the former is also complicated by the ‘leakage’ of 1 J CC correlations into the spectrum that must be identified. A method for the inversion of 1 J CC correlations to facilitate the interpretation of 1,n‐ADEQUATE spectra is presented that allows a single experiment to be performed to access 1 J CC and n J CC correlation information. Copyright © 2012 John Wiley & Sons, Ltd.