Spin polarization in chiral molecules is a magnetic molecular response asso-ciated with electron transport and enantioselective bond polarization thatoccurs even in the absence of an external magnetic field. An unexpectedfinding by Santos and co-workers reported enantiospecific NMR responses insolid-state cross-polarization (CP) experiments, suggesting a possible addi-tional contribution to the indirect nuclear spin-spin coupling in chiral mole-cules induced by bond polarization in the presence of spin-orbit coupling.Herein we provide a theoretical treatment for this phenomenon, presenting aneffective spin-Hamiltonian for helical molecules like DNA and density func-tional theory (DFT) results on amino acids that confirm the dependence ofJ-couplings on the choice of enantiomer. The connection between nuclear spindynamics and chirality could offer insights for molecular sensing and quantuminformation sciences. These results establish NMR as a potential tool for chiraldiscrimination without external agents.
Spin polarization in chiral molecules is a magnetic molecular response asso-ciated with electron transport and enantioselective bond polarization thatoccurs even in the absence of an external magnetic field. An unexpectedfinding by Santos and co-workers reported enantiospecific NMR responses insolid-state cross-polarization (CP) experiments, suggesting a possible addi-tional contribution to the indirect nuclear spin-spin coupling in chiral mole-cules induced by bond polarization in the presence of spin-orbit coupling.Herein we provide a theoretical treatment for this phenomenon, presenting aneffective spin-Hamiltonian for helical molecules like DNA and density func-tional theory (DFT) results on amino acids that confirm the dependence ofJ-couplings on the choice of enantiomer. The connection between nuclear spindynamics and chirality could offer insights for molecular sensing and quantuminformation sciences. These results establish NMR as a potential tool for chiraldiscrimination without external agents.