Methyl fluoride-13C in nematic liquid crystals: anisotropy of the indirect 13C-19F spin-spin coupling and of the 1H, 13C, and 19F chemical shieldings

• Published in: The Journal of chemical physics 1986-09, Vol.85 (6), p.3198-3202
• Main Authors: JOKISAARI, J, HILTUNEN, Y, LOUNILA, J
• Format: Article
• Language: English
• Subjects: Atomic and molecular physics; Exact sciences and technology; Molecular properties and interactions with photons; Nuclear resonance and relaxation; Physics
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/1.450987

The anisotropy of the indirect 13C–19F spin–spin coupling tensor of methyl fluoride–13C in the liquid crystals ZLI 1167, EBBA, their mixtures, phase IV, and phase 1221 was studied by applying 1H and 19F NMR spectroscopy. The relative anisotropy ΔJCF/JCF gets values between −4.3 (in ZLI 1167) and +30.7 (in EBBA) when determined in the conventional way from the experimental dipolar coupling constants taking into account only harmonic vibrational corrections. The inclusion of the deformational corrections in both the direct and indirect C–F coupling tensors leads to a constant, solvent independent relative anisotropy of −2.5±0.2. This result is also obtained when a mixture of the liquid crystals ZLI 1167 and EBBA is used which mixture gives an undistorted geometry for methyl fluoride. The chemical shielding anisotropies ΔσH, ΔσC, and ΔσF for methyl fluoride were determined by applying the method of mixing two thermotropic nematogens (ZLI 1167 and EBBA) with opposite anisotropies of diamagnetic susceptibility. The results ΔσH =+5.2±0.2 ppm, ΔσC =+87±4 ppm, and ΔσF =−90±4 ppm are in fair agreement with theoretical calculations.