Nature of metal-NHC bonds in some potential anticancer [(NHC(R))2→M]+ (M = CuI, AgI, AuI, R = n-propyl, n-butyl, n-pentyl, n-hexyl, n-heptyl, n-octyl, n-nonyl, n-decyl) complexes

A theoretical study of the structures and nature of the M <- C bonds in NHC Cu-I, Ag-I and Au-I 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 transition state 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.