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Experimental charge density in the transition metal complex Mn2(CO)10: a comparative study

Acta Cryst. (2003). B59, 234–247

[Mn complex]

For compounds of the transition metals, a simplistic topological analysis based solely on the density ρ(r) and the Laplacian of the density ∇2ρ(rb) at the bond critical points (bcp) is misleading. Our study on Mn2(CO)10 concurs with previous work and shows little detectable charge build up between the Mn atoms. However, a significant direct Mn–Mn interaction is indicated by the (small) negative value of total energy density H(rb) at the bcp and the integrated density over the interatomic surface. There is excellent agreement between the experimental density and that derived from DFT calculations at the 6-311+G* B3LYP level.

Louis J. Farrugia, Paul Mallinson and Brian Stewart