A theoretical study of the structures and nature of the M←C bonds in NHC CuI, AgI and AuI cation complexes with two N,N′-dialkylbenzimidazolin-2-ylidene ligands was performed using natural bond orbital (NBO), atoms in molecules (AIM), energy decomposition analysis (EDA), and extended transitionstate natural orbital for chemical valence (ETS-NOCV) analysis. Results demonstrated that the nature of M←C bonds in the complexes is more electrostatic. The complexes studied may be regarded as potentially anticancer agents.
