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Issue 17, 2012
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The neutral analogue of Roussin's red salt anion: a density functional study

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Abstract

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.

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

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Publication details

The article was received on 25 Jan 2012, accepted on 07 Mar 2012 and first published on 07 Mar 2012


Article type: Paper
DOI: 10.1039/C2CP40256D
Citation: Phys. Chem. Chem. Phys., 2012,14, 5998-6002
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    The neutral analogue of Roussin's red salt anion: a density functional study

    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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