On using the NMR chemical shift to assess polar–nonpolar cross-intermolecular interactions

The possibility of using the NMR chemical shift to evaluate and develop intermolecular potentials for cross-interactions between polar and nonpolar molecules has been examined using the method of molecular dynamics. Such interaction potential models are known to be notoriously difficult to develop. Our work has shown that chemical shift can be obtained quite efficiently in simulations and converges much faster than other properties traditionally used for such evaluations (for example, the infinite dilution activity coefficients, Henry’s constants or the solubility of solutes in solvents). We have also found chemical shift to be quite sensitive to the intermolecular potentials which makes it a rather promising property to investigate polar–nonpolar interactions in fluids.