A DFT study of µ 4 -Hg bridge compounds

Organometallic compounds with µ4-Hg bridge were studied using DFT. The electronic structure of some representative compounds such as Hg[Os3(µCl)(CO)10]2 and Hg[Ru3(µC≡C-CH3)(CO)9]2 and their derivatives were described. Some characteristic electronic transitions were assigned using TDDFT. Finally, certain chemical reactions of these compounds were studied. An estimation of the energies of the reaction is provided using various functionals. Processes such as the gain of electrons or the substitution of Hg by Zn or Cd were found to be energetically favourable.