Density functional calculations on the experimentally unknown neutral analogue of Roussin's red salt anion, namely Fe2(NO)4S2, predict ground state structures with diradical character. The presence of a reactive diradical ground state with unpaired electrons for the neutral Fe2(NO)4S2 system could explain why it has not yet been synthesized.
M. B. Sárosi, L. Silaghi-Dumitrescu and R. B. King, Phys. Chem. Chem. Phys., 2012, 14, 5998 DOI: 10.1039/C2CP40256D
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