Long‐bonding and effects of carbon hybridization on the bonding of MNgC compounds (M = Cu, Ag, Au)

Abstract Long bonding is a typical bonding feature in noble gas insertion compounds. It has been shown that in the compounds FNgF and HNgX there exists 3c4e long bonding . In this work, we investigate long bonding in the MNgC type of noble gas insertion compounds with M = Cu/Ag/Au and Ng = Ar/Kr/Xe/Rn. The effect of C hybridization on bonding was also studied by the compounds MNgCCH, MNgC 2 H 3 , and MNgC 2 H 5 . The structures of these compounds were calculated using MPW1B95, B3LYP‐D3, MP2, and DSD‐BLYP‐D3 methods. It was found that there was indeed long bonding between M and C in the MNgC part of these compounds, which is characterized by three Lewis resonance structures, two ω ‐bonded and one σ ‐bonded structures. Different C hybridization has obvious influence on the length and strength of the MNg and NgC bonds and also on the long bonding. With the increase of p component in the C sp n hybrid the bond lengths increase significantly and the bonds weaken in the MNgC part. However, bonding nature of the MNg and NgC bonds characterized by electron density topological properties are not sensitive to C hybridization, but more sensitive to different metals.