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Q.E.COSY: determining sign and size of small deuterium residual quadrupolar couplings using an extended E.COSY principle
Author(s) -
Tzvetkova Pavleta,
Luy Burkhard
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.4386
Subject(s) - chemistry , spins , heteronuclear molecule , deuterium , sign (mathematics) , residual , residual dipolar coupling , spin (aerodynamics) , dipole , coupling constant , nuclear magnetic resonance , coupling (piping) , molecular physics , analytical chemistry (journal) , atomic physics , condensed matter physics , nuclear magnetic resonance spectroscopy , physics , thermodynamics , stereochemistry , chromatography , quantum mechanics , materials science , mathematical analysis , mathematics , organic chemistry , algorithm , computer science , metallurgy
Residual quadrupolar couplings contain important structural information comparable with residual dipolar couplings. However, the measurement of sign and size of especially small residual quadrupolar couplings is difficult. Here, we present an extension of the E.COSY principle to spin systems consisting of a Spin 1 coupled to a spin ½ nucleus, which allows the determination of the sign of the quadrupolar coupling of the Spin 1 nucleus relative to the heteronuclear coupling between the spins. The so‐called Q.E.COSY approach is demonstrated with its sign‐sensitivity using variable angle NMR, stretched gels and liquid crystalline phases applied to various CD and CD 3 groups. Especially the sign‐sensitive measurement of residual quadrupolar couplings that remain unresolved in conventional deuterium 1D spectra is shown. Copyright © 2016 John Wiley & Sons, Ltd.