ArticleMolecules (Basel, Switzerland)2023
Relation between Halogen Bond Strength and IR and NMR Spectroscopic Markers.
Article in Molecules (Basel, Switzerland), 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Sterically gated Lewis acid and base pairs enable orthogonal defect passivation in perovskite solar cells.Nature chemistry · 2026Article
- Engineering Supramolecular Systems with a Bis(pyridyl)azine Derivative and Different Hydrogen and Halogen Donors.Crystal growth & design · 2026Article
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Abstract
The relationship between the strength of a halogen bond (XB) and various IR and NMR spectroscopic quantities is assessed through DFT calculations. Three different Lewis acids place a Br or I atom on a phenyl ring; each is paired with a collection of N and O bases of varying electron donor power. The weakest of the XBs display a C-X bond contraction coupled with a blue shift in the associated frequency, whereas the reverse trends occur for the stronger bonds. The best correlations with the XB interaction energy are observed with the NMR shielding of the C atom directly bonded to X and the coupling constants involving the C-X bond and the C-H/F bond that lies ortho to the X substituent, but these correlations are not accurate enough for the quantitative assessment of energy. These correlations tend to improve as the Lewis acid becomes more potent, which makes for a wider range of XB strengths.
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