Calculating EPR Spin Hamiltonian Parameters of Transition Metal Complexes

Abstract

EPR spectra have been, and still are, a powerful tool for obtaining indirect information on the nature of the electronic ground state of transition metal complexes.^1–3 With relatively little effort it is generally possible to identify the nature of the orbitals which contribute to the ground state, the symmetry of the complex, the extent of derealization of the unpaired electron(s) onto the ligands, the extent of coupling among neighboring paramagnetic centers, etc.