Related Experiment Video
Updated: Sep 3, 2025

Paramagnetic Relaxation Enhancement for Detecting and Characterizing Self-Associations of Intrinsically Disordered Proteins
Published on: September 23, 2021
Impact of the current density on paramagnetic NMR properties
Yannick J Franzke1, Christof Holzer2
1Fachbereich Chemie, Philipps-Universität Marburg, Hans-Meerwein-Straße 4, 35032 Marburg, Germany.
Abstract:
Meta-generalized gradient approximations (meta-GGAs) and local hybrid functionals generally depend on the kinetic energy density τ. For magnetic properties, this necessitates generalizations to ensure gauge invariance. In most implementations, τ is generalized by incorporating the external magnetic field. However, this introduces artifacts in the response of the density matrix and does not satisfy the iso-orbital constraint. Here, we extend previous approaches based on the current density to paramagnetic nuclear magnetic resonance (NMR) shieldings and electron paramagnetic resonance (EPR) g-tensors. The impact is assessed for main-group compounds and transition-metal complexes considering 25 density functional approximations. It is shown that the current density leads to substantial improvements-especially for the popular Minnesota and strongly constrained and appropriately normed (SCAN) functional families. Thus, we strongly recommend to use the current density generalized τ in paramagnetic NMR and EPR calculations with meta-GGAs.
More Related Videos
08:42High-Sensitivity Nuclear Magnetic Resonance at Giga-Pascal Pressures: A New Tool for Probing Electronic and Chemical Properties of Condensed Matter under Extreme Conditions
Published on: October 10, 2014
11:19Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
Published on: July 4, 2016
Related Concept Videos
Paramagnetism
Diamagnetic Shielding of Nuclei: Local Diamagnetic Current
Magnetic Susceptibility and Permeability
When diamagnetic materials are placed under an external magnetic field, the moments opposite to the field are induced. Hence, the susceptibility for diamagnets has a minimal negative value of 10-5–10-6. Since...
Atomic Nuclei: Magnetic Resonance
Diamagnetism
Diamagnetism was discovered by Anton Brugmans in 1778 when he observed that bismuth gets repelled by magnetic fields, thus theorizing that diamagnets get repelled by magnets....
Atomic Nuclei: Nuclear Spin State Population Distribution