The Intermolecular NOE Depends on Isotope Selection: Short Range vs Long Range Behavior
Author(s) -
Philipp Honegger,
Maria Enrica Di Pietro,
Franca Castiglione,
Chiara Vaccarini,
Alea Quant,
Othmar Steinhauser,
Christian Schröder,
Andrea Mele
Publication year - 2021
Publication title -
the journal of physical chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 2.563
H-Index - 203
ISSN - 1948-7185
DOI - 10.1021/acs.jpclett.1c02253
Subject(s) - intermolecular force , isotope , chemical physics , nuclear overhauser effect , chemistry , range (aeronautics) , selection (genetic algorithm) , molecule , computational chemistry , materials science , physics , computer science , nuclear physics , artificial intelligence , organic chemistry , composite material
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.
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