Abstract Nuclear spin optical rotation (NSOR) has been investigated as a magneto‐optical effect, which holds the potential for applications, including hybrid optical‐nuclear magnetic resonance (NMR) spectroscopy and gradientless imaging. The intrinsic nature of NSOR renders its detection relatively insensitive, which has prevented it moving from a proof of concept to a method supporting chemical characterizations. In this work, the dissolution dynamic nuclear polarization technique is introduced to provide nuclear spin polarization, increasing the signal‐to‐noise ratio by several thousand times. NSOR signals of1H and19F nuclei are observed in a single scan for diluted compounds, which has made this effect suitable for the determination of electronic transitions from a specific nucleus in a large molecule.
more »
« less
This content will become publicly available on January 28, 2026
Constrained Nuclear-Electronic Orbital Transition State Theory Using Energy Surfaces with Nuclear Quantum Effects
- Award ID(s):
- 2238473
- PAR ID:
- 10650162
- Publisher / Repository:
- American Chemical Society
- Date Published:
- Journal Name:
- Journal of Chemical Theory and Computation
- Volume:
- 21
- Issue:
- 2
- ISSN:
- 1549-9618
- Page Range / eLocation ID:
- 590 to 604
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
An official website of the United States government
