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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. © 2012 Elsevier B.V. All rights reserved.

Original publication

DOI

10.1016/j.cplett.2012.06.010

Type

Journal article

Journal

Chemical Physics Letters

Publication Date

23/07/2012

Volume

542

Pages

56 - 61