The pitfalls of using J HF spin-spin coupling constants to infer hydrogen bond formation in organofluorine compounds.

Guilherme Cariello Silva Lucas A ZeolyBruno A PiscelliThomas LectkaRodrigo A Cormanich

Published in: Chemical communications (Cambridge, England) (2023)

Theoretical decomposition of "through space" spin-spin coupling constants (SSCCs) in organofluorine compounds signal that intramolecular hydrogen bonds (H-bonds) are not the primary mechanism of transmission for SSCCs. Increasing solvent polarity may disrupt H-bonds, but not necessarily the J FH SSCC. Substituent effects may drastically alter the SSCC transmission pathway. Accurate SSCC analysis requires benchmarking theoretical calculations to support experimental data interpretation.

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