The neutral analogue of Roussin's red salt anion: a density functional study |
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| Authors: | Sárosi Menyhárt B Silaghi-Dumitrescu Luminiţa King R Bruce |
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| Affiliation: | Faculty of Chemistry and Chemical Engineering, Babe?-Bolyai University, Cluj Napoca, Romania. |
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| Abstract: | Density functional calculations on the experimentally unknown neutral analogue of Roussin's red salt anion, namely Fe(2)(NO)(4)S(2), predict ground state structures with diradical character. The presence of a reactive diradical ground state with unpaired electrons for the neutral Fe(2)(NO)(4)S(2) system could explain why it has not yet been synthesized. |
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