The nuclear Overhauser effect (NOE) is a powerful tool in molecular structure elucidation, combining the subtle chemical shift of NMR and three-dimensional information independent of chemical connectivity. Its usage for intermolecular studies, however, is fundamentally limited by an unspecific longranged interaction behavior. This joint experimental and computational work shows that proper selection of interacting isotopes can overcome these limitations: Isotopes with strongly differing gyromagnetic ratios give rise to short-ranged intermolecular NOEs. In this light, existing NOE experiments need to be reevaluated and future ones can be designed accordingly. Thus, a new chapter on intermolecular structure elucidation is opened.

The Intermolecular NOE Depends on Isotope Selection: Short Range vs Long Range Behavior

Maria Enrica Di Pietro;Franca Castiglione;Andrea Mele
2021

Abstract

The nuclear Overhauser effect (NOE) is a powerful tool in molecular structure elucidation, combining the subtle chemical shift of NMR and three-dimensional information independent of chemical connectivity. Its usage for intermolecular studies, however, is fundamentally limited by an unspecific longranged interaction behavior. This joint experimental and computational work shows that proper selection of interacting isotopes can overcome these limitations: Isotopes with strongly differing gyromagnetic ratios give rise to short-ranged intermolecular NOEs. In this light, existing NOE experiments need to be reevaluated and future ones can be designed accordingly. Thus, a new chapter on intermolecular structure elucidation is opened.
NMR spectroscopy, NOE, spectral density, short-range, long-range, nuclear Overhauser effect
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11311/1183459
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