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Correlation of 1JCH spin–spin coupling constants and their solvent sensitivities

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
542
Identifiers
DOI: 10.1016/j.cplett.2012.06.010
Disciplines
  • Chemistry
  • Physics

Abstract

Abstract The solvent induced changes of one-bond spin–spin coupling constants (SSCC) of several substituted methanes are investigated in solvents with different polarities. The correlation between solute SSCC and solvent dielectric constant is used to estimate the solvent effect-free (‘pure’) values of SSCCs by linear extrapolation to zero in reaction field coordinates. The obtained ‘pure’ SSCCs are close to the values, measured by gas phase NMR spectroscopy or predicted by quantum chemical calculations for isolated molecules. The slopes of SSCC dependencies, interpreted as solvent sensitivities of each molecule, are linearly correlated with the ‘pure’ values of SSCC.

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