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

Dalton Trans. 2012 Jun 14;41(22):6598-601. doi: 10.1039/c2dt30308f. Epub 2012 Apr 20.

Abstract

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.