The indirect through-space F–F coupling in peri-difluoronaphthalene: is it anisotropic?

Emsley, J. W., De Luca, G., Lesage, A., Longeri, M., Mallory, F. B. and Mallory, C. W. (2008) The indirect through-space F–F coupling in peri-difluoronaphthalene: is it anisotropic? Physical Chemistry Chemical Physics, 10 (43), 6534-6543. (doi:10.1039/b809422e).

Abstract

The 1H, 19F and 13C spectra have been obtained of a sample of peri-difluoronaphthalene dissolved in the nematic liquid crystalline solvent ZLI 1695. The 13C satellite spectra from the six, single-13C isotopomers at natural abundance in both the 1H and 19F spectra were identified and analysed to yield a set of residual total, anisotropic spin–spin couplings, Tij. This was achieved by first obtaining residual 13C–19F and 13C–1H couplings from a proton-encoded, 13C detected, local field 2D spectrum. The 45 values of THH, THF and TCH were used to obtain the structure of the molecule, and then to estimate whether there is a significant contribution from the component along the magnetic field, Janisoijzz, of the anisotropic, electron-mediated, spin–spin coupling tensors for 13C–19F and 19F–19F pairs. It is found that there is strong evidence for a significant contribution of JanisoFFzz to TFF but not for the 13C–19F pairs.

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