Nuclear spin–spin coupling anisotropy in the van der Waals-bonded 129Xe dimer

Abstract

The spin–spin coupling constant, J, in the van der Waals-bonded ¹²⁹Xe–¹²⁹Xe dimer cannot be determined experimentally because of the magnetic equivalence of the two nuclei. In contrast, the anisotropy of the coupling tensor, ΔJ, can be obtained from the so called effective dipole–dipole coupling determined in a solid state inclusion compound whose cages accommodate two xenon atoms. For the determination of the experimental ΔJ(¹²⁹Xe, ¹²⁹Xe) we exploited the data reported earlier in this journal. [D. H. Brouwer et al., Phys. Chem. Chem. Phys., 2007, 9, 1093.] The experimental value and the value obtained from relativistic first-principles computation are in perfect agreement. To the best of our knowledge this is the first investigation of spin–spin coupling anisotropy in a van der Waals-bonded system.