Enantiospecificity in NMR enabled by chirality-induced spin selectivity
Tryphon T. Georgiou, Julio L. Palma, Vladimiro Mújica, Solmar Varela, Mario Galante, Vivian J. Santamaría‐García, Lajoyce Mboning, Robert N. Schwartz, Gianaurelio Cuniberti, Louis‐S. Bouchard
Abstract
Spin polarization in chiral molecules is a magnetic molecular response associated with electron transport and enantioselective bond polarization that occurs even in the absence of an external magnetic field. An unexpected finding by Santos and co-workers reported enantiospecific NMR responses in solid-state cross-polarization (CP) experiments, suggesting a possible additional contribution to the indirect nuclear spin-spin coupling in chiral molecules induced by bond polarization in the presence of spin-orbit coupling. Herein we provide a theoretical treatment for this phenomenon, presenting an effective spin-Hamiltonian for helical molecules like DNA and density functional theory (DFT) results on amino acids that confirm the dependence of J-couplings on the choice of enantiomer. The connection between nuclear spin dynamics and chirality could offer insights for molecular sensing and quantum information sciences. These results establish NMR as a potential tool for chiral discrimination without external agents.