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

Menyhárt B. Sárosi; Luminiţa Silaghi-Dumitrescu; R. Bruce King

doi:10.1039/C2CP40256D

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Physical Chemistry Chemical Physics

Issue 17, 2012

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

Menyhárt B. Sárosi,^a Luminiţa Silaghi-Dumitrescu^a and R. Bruce King*^b

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Faculty of Chemistry and Chemical Engineering, Babeş-Bolyai University, Cluj Napoca, Romania

Department of Chemistry, University of Georgia, Athens, Georgia
E-mail: rbking@chem.uga.edu

Phys. Chem. Chem. Phys., 2012,14, 5998-6002

DOI: 10.1039/C2CP40256D
Received 25 Jan 2012, Accepted 07 Mar 2012
First published online 07 Mar 2012

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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.

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