The neutral analogue of Roussin's red salt anion: a density functional study

摘要

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.