1. Enantiospecificity in NMR enabled by chirality-induced spin selectivity.
- Author
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Georgiou, T., Palma, J. L., Mujica, V., Varela, S., Galante, M., Santamaría-García, V. J., Mboning, L., Schwartz, R. N., Cuniberti, G., and Bouchard, L.-S.
- 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.The authors present a theoretical treatment demonstrating that NMR experiments on chiral molecules can reveal enantioselective nuclear J-couplings due to bond polarization and spin-orbit interaction. This also aids in understanding chirality-induced phenomena more generally and their applications. [ABSTRACT FROM AUTHOR]
- Published
- 2024
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