Enantiospecificity in NMR enabled by chirality-induced spin selectivity

T. Georgiou, J. L. Palma, V. Mujica, S. Varela, M. Galante, V. J. Santamaría-García, L. Mboning, R. N. Schwartz, G. Cuniberti () and L.-S. Bouchard ()
Additional contact information
T. Georgiou: University of California Los Angeles
J. L. Palma: Penn State University
V. Mujica: Arizona State University
S. Varela: TU Dresden
M. Galante: Arizona State University
V. J. Santamaría-García: Massachusetts Institute of Technology
L. Mboning: University of California Los Angeles
R. N. Schwartz: University of California Los Angeles
G. Cuniberti: TU Dresden
L.-S. Bouchard: University of California Los Angeles

Nature Communications, 2024, vol. 15, issue 1, 1-9

Abstract: 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.

Date: 2024
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DOI: 10.1038/s41467-024-49966-8

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