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

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

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 th...

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Veröffentlicht in:Chemical communications (Cambridge, England) England), 2023-12, Vol.59 (99), p.14661-14664
Hauptverfasser: Cariello, Guilherme, Zeoly, Lucas A, Piscelli, Bruno A, Lectka, Thomas, Cormanich, Rodrigo A
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container_issue 99
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container_title Chemical communications (Cambridge, England)
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creator Cariello, Guilherme
Zeoly, Lucas A
Piscelli, Bruno A
Lectka, Thomas
Cormanich, Rodrigo A
description 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 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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title The pitfalls of using J HF spin-spin coupling constants to infer hydrogen bond formation in organofluorine compounds
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