Prediction of high-frequency electron paramagnetic resonance spectra of spin S = 32, 52 systems

By the use of the universal EPR simulation program created by the author, spin $\text{S =}\text{3}\text{2}$ and $\text{S =}\text{5}\text{2}$ systems are studied and their simulated EPR spectra at high frequencies (Q-band for 35 GHz and W-band for 95 GHz) are presented here. The mononuclear Fe³⁺ in rubredoxin, isolated from Pseudomonas oleovorans (which is an $\text{S =}\text{5}\text{2}$ system with D = 1.76 cm⁻¹ and $\text{E}\text{D}\text{= 0.28}$), is extensively studied by EPR spectrum simulation at the Q-band, W-band, and “Z”-band. The molybdenum- and iron-containing protein (MoFe protein), which has g values at g = 4.32, 3.65, and 2.01 ($\text{S =}\text{3}\text{2}$, D = 6.0 cm⁻¹, and $\text{E}\text{D}\text{= 0.055}$) at the X-band, is also studied by EPR spectrum simulation at high frequencies.