The neutral analogue of Roussin's red salt anion: a density functional study
Menyhárt B Sárosi1, Luminiţa Silaghi-Dumitrescu, R Bruce King
1Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, Cluj Napoca, Romania.
Physical Chemistry Chemical Physics : PCCP
|March 27, 2012
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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