Abstract
We present here a theoretical structural model for the Fe 4S 4 3+ polymetallic center, present in proteins and synthetic compounds, which under magnetic exchange coupling and double exchange coupling provides the best agreement between calculated and experimental properties. To test our approach we have fit the hyperfine coupling constants of the unpaired electrons with the 57Fe nuclei, the temperature dependence of the NMR contact shifts which are available for proteins, and the magnetic susceptibility data available for a synthetic compound. The model allows for either three or four different J values to start with, and a double exchange operator. Both the model and the fitting parameters are satisfactory from a chemical point of view.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
