Bonding situation in isolable silver(I) carbonyl complexes of the Scorpionates

The bonding situation of Ag(I)-CO complexes having a Scorpionate ligand directly attached to the transition metal has been analyzed in detail by means of relativistic density functional theory calculations. To this end, different experimentally characterized complexes together with other representative species have been considered to rationalize the observed shift of the corresponding nu(CO) stretching frequencies and the influence of the substituents in the Scorpionate ligand. With the help of the energy decomposition analysis method combined with the natural orbital for chemical valence it is found that the main contribution to the bonding comes from the electrostatic attractions between the LAg(I) and CO fragments. Despite that, the LAg -> CO pi-backdonation is also significant in these species as well as in related LCu(I)-CO complexes.

Automated summary

By using relativistic density functional theory calculations, the bonding situation of Ag(I)-CO complexes with a Scorpionate ligand directly attached to the transition metal has been analyzed in detail, showing the main contribution from the electrostatic attractions between the LAg(I) and CO fragments. It has been found that the LAg -> CO pi-backdonation is also significant in these species as well as in related LCu(I)-CO complexes.