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


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 long-ranged 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 re-evaluated and future ones can be designed accordingly. Thus, a new chapter on intermolecular structure elucidation is opened.

SUBMITTER: Honegger P 

PROVIDER: S-EPMC8436203 | biostudies-literature |

REPOSITORIES: biostudies-literature

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2020-10-21 | GSE154662 | GEO