Determining electron-nucleus distances and Fermi contact couplings from ENDOR spectra.

ABSTRACT: The hyperfine coupling between an electron spin and a nuclear spin depends on the Fermi contact coupling a_iso and, through dipolar coupling, the distance r between the electron and the nucleus. It is measured with electron-nuclear double resonance (ENDOR) spectroscopy and provides insight into the electronic and spatial structure of paramagnetic centers. The analysis and interpretation of ENDOR spectra is commonly done by ordinary least-squares fitting. As this is an ill-posed, inverse mathematical problem, this is challenging, in particular for spectra that show features from several nuclei or where the hyperfine coupling parameters are distributed. We introduce a novel Tikhonov-type regularization approach that analyzes an experimental ENDOR spectrum in terms of a complete non

SUBMITTER: Pribitzer S 

PROVIDER: S-EPMC8738844 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature