Analysis of reduced paramagnetic shifts as an effective tool in NMR spectroscopy

A recently introduced concept of reduced paramagnetic shifts (RPS) in NMR spectroscopy is applied here to a series of paramagnetic complexes with different metal ions, such as iron(ii), iron(iii) and cobalt(ii), in different coordination environments of N-donor ligands, including a unique trigonal-prismatic geometry that is behind some record single-molecule magnet behaviours. A simple, almost visual analysis of the chemical shifts as a function of temperature, which is at the core of this approach, allows for a correct signal assignment and evaluation of the anisotropy of the magnetic susceptibility, the key indicator of a good single molecule magnet, that often cannot be done using traditional techniques rooted in quantum chemistry and NMR spectroscopy. The proposed approach thus emerged as a powerful alternative in deciphering the NMR spectra of paramagnetic compounds for applications in data processing and storage, magnetic resonance imaging and structural biology.

Automated summary

The concept of reduced paramagnetic shifts (RPS) is applied to paramagnetic complexes with different metal ions and coordination environments, enabling accurate signal assignment and evaluation of magnetic susceptibility anisotropy. This approach emerged as a powerful alternative for analyzing NMR spectra of paramagnetic compounds in various applications.