title: The neutral analogue of Roussin's red salt anion: a density functional study.
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.
authors.affiliation: Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, Cluj Napoca, Romania.
authors.forename: Menyhárt B
authors.initials: MB
authors.lastname: Sárosi
authors.forename: Luminiţa
authors.initials: L
authors.lastname: Silaghi-Dumitrescu
authors.forename: R Bruce
authors.initials: RB
authors.lastname: King