Issue 35, 2012

Cobalt analogues of Roussin's red salt esters: a density functional study

Abstract

Density functional theory calculations on the Co2(NO)4(SR)2 compounds (R = CH3, CF3 and C4H9) predict butterfly and open isomeric structures with and without a direct Co–Co bond. The open Co2(NO)4(SR)2 structures are favored over the butterfly isomers, in terms of relative energy. Furthermore the open structures are predicted to have approximately twice as large HOMO–LUMO gaps than the butterfly Co2(NO)4(SR)2 isomers. For the related Co2(CO)6(SR)2 species, competing open and butterfly structures with similar HOMO–LUMO gaps were predicted. This could explain why the Co2(NO)4(μ-SR)2 compounds have already been synthesized and why no genuine Co2(CO)6(SR)2 derivatives have yet been reported.

Graphical abstract: Cobalt analogues of Roussin's red salt esters: a density functional study

Supplementary files

Article information

Article type
Paper
Submitted
12 May 2012
Accepted
19 Jul 2012
First published
19 Jul 2012

Phys. Chem. Chem. Phys., 2012,14, 12332-12338

Cobalt analogues of Roussin's red salt esters: a density functional study

M. B. Sárosi and R. B. King, Phys. Chem. Chem. Phys., 2012, 14, 12332 DOI: 10.1039/C2CP41530E

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