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

Acta Cryst. (2003). B59, 234–247

For compounds of the transition metals, a simplistic topological analysis based solely on the density ρ(r) and the Laplacian of the density ∇²ρ(r_b) 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(r_b) 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.