Issue 17, 2012

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 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

Article information

Article type
Paper
Submitted
25 Jan 2012
Accepted
07 Mar 2012
First published
07 Mar 2012

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

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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