Theoretical Spectroscopies of Iron-Containing Enzymes and Biomimetics

Spectroscopic methods play an important role in the study of iron-containing enzymes particularly for the study of reactive species, which are often difficult to characterize via crystallography. Theoretical spectroscopy, in combination with traditional quantum chemistry, is a powerful tool for the study of reactive intermediates. In this chapter the theory and applications of theoretical Mossbauer (MB), electron paramagnetic resonance (EPR), absorption spectra (ABS) and X-ray absorption spectroscopy (XAS), and nuclear resonance vibrational spectroscopy (NRVS) are described with a focus on the contribution that theoretical spectroscopy has made to the study of high-valent iron-oxo species in enzymatic and biomimetic systems