N-heterocyclic carbene and phosphorus ylides are inorganic and organometallic ligands, and their coordination chemistry with transition elements, particularly group 11 metals, would be noticeable. This study seeks to characterize the structure and nature of C→M bond of group 11 metals (M= Cu(I), Au(I), Ag(I) ) in coordination with different monodentate phosphorus ylides {P(Ph)3CHR} and N-heterocyclic carbenes (NHC(R)) {where R= F, Cl, Br, CF3, CH3, H, C(CH3)3, Si(CH3)3, SiH3, Ph}. In this regard, DFT calculations with PBE/def2-TZVP level of theory were applied. The results show that the M←C bond interaction energies (Δ𝐸𝐸𝑖𝑖𝑖𝑖𝑖𝑖) related to [NHC(R)→ MR′] and [{P(Ph)3CHR}→MCl] complexes (M= Cu(I), Au(I), Ag(I); R= F, Cl, Br, CF3, H, CH3, C(CH3)3, Si(CH3)3, SiH3, Ph; R′= Cl, OAc) are substantial and conform to the well-known Vshaped trend for the transition metals of the first, second, and third row as the following order: Ag(I)
