The pitfalls of using JHF spin–spin coupling constants to infer hydrogen bond formation in organofluorine compounds

文献信息

发布日期 2023-11-15
DOI 10.1039/D3CC05389J
影响因子 6.222
作者

Guilherme Cariello, Lucas A. Zeoly, Bruno A. Piscelli, Thomas Lectka, Rodrigo A. Cormanich


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摘要

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 JFH 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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Chemical Communications

Chemical Communications
CiteScore: 8.6
自引率: 4.7%
年发文量: 2458

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