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Related Experiment Video

Updated: Oct 29, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding

Published on: March 24, 2018

Probing Halogen Bonds by Scalar Couplings.

Bono Jimmink¹, Daniel Sethio¹, Lotta Turunen¹

¹Department of Chemistry-BMC, Uppsala University, SE-75123 Uppsala, Sweden.

Journal of the American Chemical Society

|July 8, 2021

Summary

Scalar coupling constants (J) reveal halogen bond strength in solution. This NMR technique offers new insights into weak interactions, aiding the characterization of halogen bonds and similar molecular interactions.

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Area of Science:

Supramolecular Chemistry
Chemical Physics
Organic Chemistry

Background:

Halogen bonding is a crucial non-covalent interaction, vital in molecular recognition and self-assembly.
Characterizing halogen bonds in solution is difficult due to their weak and transient nature.
Existing methods often lack sensitivity or require specific conditions.

Purpose of the Study:

To investigate the effect of halogen bonding on scalar coupling constants (J).
To establish scalar couplings as a reliable method for quantifying halogen bond strength in solution.
To explore the potential of this NMR approach for other weak interactions.

Main Methods:

Acquisition and analysis of Nuclear Magnetic Resonance (NMR) data for 42 halogen-bonded complexes.
Utilizing dichloromethane as a solution medium.
Performing quantum chemical calculations to support experimental findings.

Main Results:

Scalar coupling constants (J) are demonstrably modulated by halogen bonding.
The magnitude change in one-bond couplings, extending up to five bonds away, correlates with halogen bond strength.
NMR data and computational results show consistent trends.

Conclusions:

Scalar couplings provide a valuable new tool for characterizing halogen bond complexes in solution.
This NMR-based approach can quantify the strength of these weak interactions.
The methodology holds promise for studying other types of weak sigma-hole interactions.