title: Room Temperature Chiral Discrimination in Paramagnetic NMR Spectroscopy.
abstract: A recently proposed theory of chiral discrimination in NMR spectroscopy based on the detection of a molecular electric polarization P rotating in a plane perpendicular to the NMR magnetic field [A. D. Buckingham, J. Chem. Phys. 140, 011103 (2014)] is generalized here to paramagnetic systems. Our theory predicts new contributions to P, varying as the square of the inverse temperature. Ab initio calculations for ten Dy^{3+} complexes, at 293 K, show that, in strongly anisotropic paramagnetic molecules, P can be more than 1000 times larger than in diamagnetic molecules, making paramagnetic NMR chiral discrimination amenable to room temperature detection.
authors.affiliation: School of Chemistry, University of Melbourne, Parkville, Victoria 3010, Australia.
authors.forename: Alessandro
authors.initials: A
authors.lastname: Soncini
authors.affiliation: School of Chemistry, University of Melbourne, Parkville, Victoria 3010, Australia.
authors.forename: Simone
authors.initials: S
authors.lastname: Calvello