Unraveling the Isotropic Hyperfine Coupling Constants of Nitroxide Radicals via Molecular Electrostatic Potential Analysis.

Nitroxide radicals have wide and promising applications as organic magnetic materials. Modulating the isotropic hyperfine coupling constants (HFCCs) of these radicals through proper structural design is an effective strategy for their application as spin probes and spin labels. In the present work, density functional theory calculations were carried out to develop a robust descriptor based on the molecular electrostatic potential for nitrogen HFCCs of nitroxide radicals.