Probing Halogen Bonds by Scalar Couplings
Open Access
- 21 July 2021
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 143 (28), 10695-10699
- https://doi.org/10.1021/jacs.1c04477
Abstract
As halogen bonding is a weak, transient interaction, its description in solution is challenging. We demonstrate that scalar coupling constants (J) are modulated by halogen bonding. The binding-induced magnitude change of one-bond couplings, even up to five bonds from the interaction site, correlates to the interaction strength. We demonstrate this using the NMR data of 42 halogen-bonded complexes in dichloromethane solution and by quantum chemical calculations. Our observation puts scalar couplings into the toolbox of methods for characterization of halogen bond complexes in solution and paves the way for their applicability for other types of weak sigma-hole interactions.Funding Information
- Svenska Forskningsrådet Formas (2017-01173)
- Vetenskapsrådet (2020-03431)
- VINNOVA (2019-02160)
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