Characteristic nuclear spin-induced optical rotation in oxygen-containing organic molecules

Nuclear spin-induced optical rotation (NSOR) is a nuclear magneto-optic effect that manifests itself as a rotation of the plane of polarization of linearly polarized light. The effect is induced by ordered nuclear magnetic moments within a molecule. NSOR is sensitive to specific, localized interactions. Hence, the connection between the local chemical environment and the corresponding NSOR signal is crucial to understand. Despite the fact that contributions to better understand the connection have been made, the general systematics still remain unknown. In this paper, NSOR in oxygen compounds is investigated systematically to better understand the impact of oxygen atoms on the NSOR signal. NSOR signals are computed using density-functional theory methods for five different classes of oxygen compounds. The ability of NSOR to distinguish different molecules and individual nuclei in the molecules is studied and the information provided by NSOR is compared to conventional NMR spectroscopy. The results reveal that NSOR is capable of chemical distinction between nuclei and molecules, and by using NMR and NSOR together it is possible to distinguish nuclei near the oxygen atom. Nuclear spin-induced optical rotation of nuclei in organic oxo-compounds shows characteristic patterns related to the molecular structure.