Effect of electronic excitation on nuclear magnetic shielding as illustrated by nuclear spin optical rotation (NSOR) in liquids

Abstract

Abstract Conventional NMR is generally a technique for electronic ground state molecules. In this paper, the effect of electronic excitation on nuclear magnetic shielding is theoretically illustrated by Nuclear Spin Optical Rotation (NSOR) in liquids. The near-resonance effect on the optical chemical shift in NSOR is explored by using the dressed state theory. The results indicate that in the NSOR spectrum of a molecule with nucleus I\xa0=\xa01/2, such effect can induce a new optical chemical shift line with the circular frequency different from that of the ground state. From it the NMR shielding of a molecule in the electronic excited state can be got directly and used to analyze excited molecule structure in liquids. For multi-nuclei molecules, the result applies to each nucleus.