Gauging the importance of structural parameters for hyperfine coupling constants in organic radicals

RSC Advances, vol. 13, pp. 14565–14574

Abstract

using molecular dynamics trajectory snapshots. Atomic-electronic structure relationships are visualized in matrices correlating structure parameters with coupling constants of all magnetic nuclei. Qualitatively, the results reproduce common hyperfine coupling models. Tools to use the presented procedure for other radicals/paramagnetic species or other atomic structure-dependent parameters are provided.

Authors 3

1. Conrad Szczuka corresponding

   Forschungszentrum Jülich

   Affiliation as printed

   Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

2. Rüdiger‐A. Eichel Aachen Institute of Physical Chemistry

   RWTH Aachen University · Forschungszentrum Jülich

   Affiliation as printed

   Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

   Institute of Physical Chemistry, RWTH Aachen University, 52056 Aachen, Germany

3. Josef Granwehr Aachen Institute of Technical and Macromolecular Chemistry

   RWTH Aachen University · Forschungszentrum Jülich

   Affiliation as printed

   Institute of Energy and Climate Research (IEK-9), Forschungszentrum Jülich GmbH, 52425 Jülich, Germany

   Institute of Technical and Macromolecular Chemistry, RWTH Aachen University, 52056 Aachen, Germany