Simulation of Transition-Metal EPR Spectra

Synonyms

Spectral simulations

Definition

Simulation of transition-metal EPR spectra comprises a set of computational methods that allow extraction of magnetic spin Hamiltonian parameters from one or a set of EPR spectra by way of computing theoretical EPR spectra for given parameter sets employing various levels of spin physics theory and using least-squares fitting algorithms to fit these spectra to the experimental ones.

Introduction

Solid-state EPR spectra of biological transition-metal centers and clusters contain a wealth of information on geometric and electronic structure. This information is extracted in two steps. First, the spectrum is simulated and fitted using a phenomenological spin Hamiltonian model (Weil and Bolton 2007; Mabbs and Collison 1992; Pilbrow 1990), yielding a set of magnetic and electronic parameters. In the second step, these parameters are interpreted and correlated to the geometric and electronic structure of the spin center using either analytical tools...