A comparative study of the topology of the experimental electron density within 2 and 4e- donor alkyne complexes

A comparison of the topology of the experimental electron density, as revealed by high resolution X-ray diffraction, is provided for two prototypal transition metal alkyne complexes where the alkyne formally behaves as a 2 or 4e(-) donor. A higher value of the electron density ρ(r)(bcp) at the M(T)·...

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Published in:Dalton transactions : an international journal of inorganic chemistry 2012-06, Vol.41 (22), p.6598-6601
Main Authors: Nuss, Hanne, Claiser, Nicolas, Pillet, Sébastien, Lugan, Noël, Despagnet-Ayoub, Emmanuelle, Etienne, Michel, Lecomte, Claude
Format: Article
Language:English
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Summary:A comparison of the topology of the experimental electron density, as revealed by high resolution X-ray diffraction, is provided for two prototypal transition metal alkyne complexes where the alkyne formally behaves as a 2 or 4e(-) donor. A higher value of the electron density ρ(r)(bcp) at the M(T)···C bond critical point (bcp), a lower value of ρ(r)(bcp) at the coordinated C≡C bcp, outwardly bent MC bond paths and a close to zero ellipticity for the C[triple bond, length as m-dash]C bond constitute the topological signature of a 4e(-) donor alkyne ligand.
ISSN:1477-9226
1477-9234
DOI:10.1039/c2dt30308f