SCF–Xα–SW calculations on Fe2S2(SH)42– show that (i) the antiferromagnetism of 2–Fe ferredoxins is due to superexchange rather than direct Fe–Fe overlap; (ii) the weak direct Fe–Fe bonding present is concentrated not in the Fe 3d band, but in a lower lying, mainly Fe–(bridging S) orbital.
J. G. Norman, B. J. Kalbacher and S. C. Jackels, J. Chem. Soc., Chem. Commun., 1978, 1027 DOI: 10.1039/C39780001027
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