Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization

Mickaël Gicquel 1 Jean-Louis Heully 2 Christine Lepetit 1 Remi Chauvin 1
1 LCC - Laboratoire de chimie de coordination
2 Chimie des éléments d & f (LCPQ)
LCPQ - Laboratoire de Chimie et Physique Quantiques
Abstract : Various isomers of carbo-[3]oxocarbon C9O3 have been characterized on the singlet and triplet spin state potential energy surfaces. Despite its localized structure, the ring carbo-mer of [3]oxocarbon is thermodynamically protected from subsequent isomerization and stable versus dissociation into C3O. It therefore appears as a reasonable synthetic target. In contrast, the less stable tetracyclic isomer exhibits electron delocalization both in the central six-membered ring and in the external three-membered rings, as evidenced from structural, magnetic and electron localization function (ELF) analysis. Another monocyclic isomer may be considered as a planar C6(CO)3 "carbon-complex", a carbon version of the related iron carbonyl complex Fe(PH3)2(CO)3. C6 and Fe(PH3)2 are indeed isolobal on the basis of frontier orbital analysis.
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Submitted on : Wednesday, February 26, 2014 - 11:00:52 AM
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Mickaël Gicquel, Jean-Louis Heully, Christine Lepetit, Remi Chauvin. Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization. Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2008, 10, pp.3578-3589. ⟨10.1039/B718817J⟩. ⟨hal-00952085⟩

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