Figure 14.

DFT-optimized structures of [Cr(HgCl)(η⁵-C₅H₅)(CO)₃] and [Co(HgCl)(η⁵-C₅H₅)(CO)₂]⁺ and products of the heterolytic Hg-M dissociation reactions [C-PCM/r²SCAN-3c calculations]. Color map: Hg, light grey; Co, blue; Cr, light blue; Cl, light green; O, red; C, grey; H, white. (3, −1) BCPs represented as small light yellow spheres. Selected computed bond lengths (Å) and angles (°): [Cr(HgCl)(η⁵-C₅H₅)(CO)₃], Hg-Cr 2.611, Hg-Cl 2.431, Hg-Cr-Cl 175.0; [Co(HgCl)(η⁵-C₅H₅)(CO)₂]⁺, Hg-Co 2.495, Co-Cl 2.378, Hg-Co-Cl 179.6. Computed values at Hg-M (3, −1) BCPs [a.u.]: M = Cr, ρ 0.054, V −0.048, E −0.015, ${\nabla }^2$ ρ 0.074; M = Co, ρ 0.065, V −0.059, E −0.017, ${\nabla }^2$ρ 0.102.