DFT calculations and theory do not support enantiospecificity in NMR J-coupling constants

2025/11/14 by Frédéric A. Perras, Josef W. Zwanziger, Aaron J. Rossini · 1 voice
Chemistry · Biochemistry, Genetics and Molecular Biology · Physics and Astronomy · #Molecular spectroscopy and chirality #Protein Structure and Dynamics #Advanced Chemical Physics Studies

paper · pdf · doi:10.1038/s41467-025-66247-0

Abstract

Distinguishing the enantiomers of small organic molecules is an industrially relevant problem with important implications for the health of the population 1 . In a recent publication, Bouchard and co-workers have suggested that large differences in indirect spin-spin ( J ) coupling constants between enantiomers are possible 2 . A close inspection of their work revealed significant flaws in their density functional theory (DFT) calculations and that the reported effects disappear with appropriate care. We thus conclude that enantiospecificity in spin-spin coupling constants has not be demonstrated either experimentally or theoretically.

Discussions

• Josef Zwanziger, @aaronrossini.bsky.social, and I published a rebuttal of a recent Nature Commun. paper claiming that enantiomers produce large differences in J coupling constants. doi.org/10.1038/s4 [bsky, 27 points, 2 comments]

Related

• Enantiospecificity in NMR Enabled by Chirality-Induced Spin Selectivity
• Antisymmetric Couplings Enable Direct Observation of Chirality in Nuclear Magnetic Resonance Spectroscopy
• Should it really be that hard to model the chirality induced spin selectivity effect?
• Breaking of Time-Reversal Symmetry and Onsager Reciprocity in Chiral Molecule Interfacd with an Environment
• Symmetry Breaking with the SCAN Density Functional Describes Strong Correlation in the Singlet Carbon Dimer